(2S)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(6-methoxynaphthalen-2-yl)propanamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide

C86H51F10N23O18S5 — CID 161076275

IUPAC(2S)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(6-methoxynaphthalen-2-yl)propanamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide
SMILESCOc1ccc2cc([C@H](C)C(=O)Nc3nc4cc5c(cc4[nH]3)OC(F)(F)O5)ccc2c1.Cc1nc(-c2cccc(C(=O)Nc3nc4cc5c(cc4[nH]3)OC(F)(F)O5)c2)no1.Cc1nnsc1-c1nc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cs1.O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1coc(-c2cccs2)n1.O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2cscn2)n1
InChIInChI=1S/C22H17F2N3O4.C18H11F2N5O4.C16H8F2N4O4S.C15H8F2N6O3S2.C15H7F2N5O3S2/c1-11(12-3-4-14-8-15(29-2)6-5-13(14)7-12)20(28)27-21-25-16-9-18-19(10-17(16)26-21)31-22(23,24)30-18;1-8-21-15(25-29-8)9-3-2-4-10(5-9)16(26)24-17-22-11-6-13-14(7-12(11)23-17)28-18(19,20)27-13;17-16(18)25-10-4-7-8(5-11(10)26-16)21-15(20-7)22-13(23)9-6-24-14(19-9)12-2-1-3-27-12;1-5-11(28-23-22-5)13-18-8(4-27-13)12(24)21-14-19-6-2-9-10(3-7(6)20-14)26-15(16,17)25-9;16-15(17)24-10-1-6-7(2-11(10)25-15)21-14(20-6)22-12(23)8-4-27-13(19-8)9-3-26-5-18-9/h3-11H,1-2H3,(H2,25,26,27,28);2-7H,1H3,(H2,22,23,24,26);1-6H,(H2,20,21,22,23);2-4H,1H3,(H2,19,20,21,24);1-5H,(H2,20,21,22,23)/t11-;;;;/m0..../s1
InChIKeyUFHXMFNCAWLYKL-HZAYLZKLSA-N
MW2044.81 g/mol
LogP19.27
Rot. Bonds16

About (2S)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(6-methoxynaphthalen-2-yl)propanamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide

(2S)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(6-methoxynaphthalen-2-yl)propanamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide (PubChem CID 161076275) has the molecular formula C86H51F10N23O18S5 and a molecular weight of 2044.81 g/mol. Its IUPAC name is (2S)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(6-methoxynaphthalen-2-yl)propanamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(6-methoxynaphthalen-2-yl)propanamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide
PubChem CID161076275
Molecular FormulaC86H51F10N23O18S5
Molecular Weight2044.81 g/mol
Exact Mass2043.22
IUPAC Name(2S)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(6-methoxynaphthalen-2-yl)propanamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide
SMILESCOc1ccc2cc([C@H](C)C(=O)Nc3nc4cc5c(cc4[nH]3)OC(F)(F)O5)ccc2c1.Cc1nc(-c2cccc(C(=O)Nc3nc4cc5c(cc4[nH]3)OC(F)(F)O5)c2)no1.Cc1nnsc1-c1nc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cs1.O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1coc(-c2cccs2)n1.O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2cscn2)n1
InChIInChI=1S/C22H17F2N3O4.C18H11F2N5O4.C16H8F2N4O4S.C15H8F2N6O3S2.C15H7F2N5O3S2/c1-11(12-3-4-14-8-15(29-2)6-5-13(14)7-12)20(28)27-21-25-16-9-18-19(10-17(16)26-21)31-22(23,24)30-18;1-8-21-15(25-29-8)9-3-2-4-10(5-9)16(26)24-17-22-11-6-13-14(7-12(11)23-17)28-18(19,20)27-13;17-16(18)25-10-4-7-8(5-11(10)26-16)21-15(20-7)22-13(23)9-6-24-14(19-9)12-2-1-3-27-12;1-5-11(28-23-22-5)13-18-8(4-27-13)12(24)21-14-19-6-2-9-10(3-7(6)20-14)26-15(16,17)25-9;16-15(17)24-10-1-6-7(2-11(10)25-15)21-14(20-6)22-12(23)8-4-27-13(19-8)9-3-26-5-18-9/h3-11H,1-2H3,(H2,25,26,27,28);2-7H,1H3,(H2,22,23,24,26);1-6H,(H2,20,21,22,23);2-4H,1H3,(H2,19,20,21,24);1-5H,(H2,20,21,22,23)/t11-;;;;/m0..../s1
InChIKeyUFHXMFNCAWLYKL-HZAYLZKLSA-N
XLogP19.27
TPSA519.83 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds16
Heavy Atoms142
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002044.81
LogP ≤ 519.27
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Analyze (2S)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(6-methoxynaphthalen-2-yl)propanamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(6-methoxynaphthalen-2-yl)propanamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide?
The IUPAC name of (2S)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(6-methoxynaphthalen-2-yl)propanamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide (CID 161076275) is (2S)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(6-methoxynaphthalen-2-yl)propanamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for (2S)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(6-methoxynaphthalen-2-yl)propanamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide?
The canonical SMILES for (2S)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(6-methoxynaphthalen-2-yl)propanamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide is COc1ccc2cc([C@H](C)C(=O)Nc3nc4cc5c(cc4[nH]3)OC(F)(F)O5)ccc2c1.Cc1nc(-c2cccc(C(=O)Nc3nc4cc5c(cc4[nH]3)OC(F)(F)O5)c2)no1.Cc1nnsc1-c1nc(C(=O)Nc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)cs1.O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1coc(-c2cccs2)n1.O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2cscn2)n1.
What is the InChIKey of (2S)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(6-methoxynaphthalen-2-yl)propanamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide?
The InChIKey is UFHXMFNCAWLYKL-HZAYLZKLSA-N. The full InChI is InChI=1S/C22H17F2N3O4.C18H11F2N5O4.C16H8F2N4O4S.C15H8F2N6O3S2.C15H7F2N5O3S2/c1-11(12-3-4-14-8-15(29-2)6-5-13(14)7-12)20(28)27-21-25-16-9-18-19(10-17(16)26-21)31-22(23,24)30-18;1-8-21-15(25-29-8)9-3-2-4-10(5-9)16(26)24-17-22-11-6-13-14(7-12(11)23-17)28-18(19,20)27-13;17-16(18)25-10-4-7-8(5-11(10)26-16)21-15(20-7)22-13(23)9-6-24-14(19-9)12-2-1-3-27-12;1-5-11(28-23-22-5)13-18-8(4-27-13)12(24)21-14-19-6-2-9-10(3-7(6)20-14)26-15(16,17)25-9;16-15(17)24-10-1-6-7(2-11(10)25-15)21-14(20-6)22-12(23)8-4-27-13(19-8)9-3-26-5-18-9/h3-11H,1-2H3,(H2,25,26,27,28);2-7H,1H3,(H2,22,23,24,26);1-6H,(H2,20,21,22,23);2-4H,1H3,(H2,19,20,21,24);1-5H,(H2,20,21,22,23)/t11-;;;;/m0..../s1.
What are the key properties of (2S)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(6-methoxynaphthalen-2-yl)propanamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide?
(2S)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(6-methoxynaphthalen-2-yl)propanamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide has a molecular weight of 2044.81 g/mol, XLogP of 19.27, 16 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(6-methoxynaphthalen-2-yl)propanamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(4-methylthiadiazol-5-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)-1,3-thiazole-4-carboxamide;N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 161076275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).