1-[4-(diethylamino)phenyl]-2-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;methane;1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-(2-piperidin-1-ylethyl)-3-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)quinoline-3-carboxamide

C117H111N23O7S12 — CID 157349236

IUPAC1-[4-(diethylamino)phenyl]-2-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;methane;1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-(2-piperidin-1-ylethyl)-3-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)quinoline-3-carboxamide
SMILESC.C.CCN(CC)c1ccc(C(=O)Cc2nc3ccc4sc(C)nc4c3s2)cc1.Cc1nc2c(ccc3nc(NC(=O)NCCN(C)C)sc32)s1.O=C(Cc1nc2ccc3scnc3c2s1)c1ccc2cc(OCCN3CCCCC3)ccc2c1.O=C(NCCN1CCCCC1)Nc1nc2ccc3scnc3c2s1.O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1.O=C(Nc1nc2ccc3scnc3c2s1)c1cnc2ccccc2c1
InChIInChI=1S/C27H25N3O2S2.C21H21N3OS2.C19H11N3OS2.C18H10N4OS2.C16H19N5OS2.C14H17N5OS2.2CH4/c31-23(16-25-29-22-8-9-24-26(27(22)34-25)28-17-33-24)20-5-4-19-15-21(7-6-18(19)14-20)32-13-12-30-10-2-1-3-11-30;1-4-24(5-2)15-8-6-14(7-9-15)17(25)12-19-23-16-10-11-18-20(21(16)27-19)22-13(3)26-18;23-18(13-6-5-11-3-1-2-4-12(11)9-13)22-19-21-14-7-8-15-16(17(14)25-19)20-10-24-15;23-17(11-7-10-3-1-2-4-12(10)19-8-11)22-18-21-13-5-6-14-15(16(13)25-18)20-9-24-14;22-15(17-6-9-21-7-2-1-3-8-21)20-16-19-11-4-5-12-13(14(11)24-16)18-10-23-12;1-8-16-11-10(21-8)5-4-9-12(11)22-14(17-9)18-13(20)15-6-7-19(2)3;;/h4-9,14-15,17H,1-3,10-13,16H2;6-11H,4-5,12H2,1-3H3;1-10H,(H,21,22,23);1-9H,(H,21,22,23);4-5,10H,1-3,6-9H2,(H2,17,19,20,22);4-5H,6-7H2,1-3H3,(H2,15,17,18,20);2*1H4
InChIKeyBHIHZPIEDBMBAY-UHFFFAOYSA-N
MW2336.13 g/mol
LogP29.54
Rot. Bonds25

About 1-[4-(diethylamino)phenyl]-2-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;methane;1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-(2-piperidin-1-ylethyl)-3-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)quinoline-3-carboxamide

1-[4-(diethylamino)phenyl]-2-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;methane;1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-(2-piperidin-1-ylethyl)-3-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)quinoline-3-carboxamide (PubChem CID 157349236) has the molecular formula C117H111N23O7S12 and a molecular weight of 2336.13 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-2-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;methane;1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-(2-piperidin-1-ylethyl)-3-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)quinoline-3-carboxamide.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-2-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;methane;1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-(2-piperidin-1-ylethyl)-3-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)quinoline-3-carboxamide
PubChem CID157349236
Molecular FormulaC117H111N23O7S12
Molecular Weight2336.13 g/mol
Exact Mass2333.57
IUPAC Name1-[4-(diethylamino)phenyl]-2-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;methane;1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-(2-piperidin-1-ylethyl)-3-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)quinoline-3-carboxamide
SMILESC.C.CCN(CC)c1ccc(C(=O)Cc2nc3ccc4sc(C)nc4c3s2)cc1.Cc1nc2c(ccc3nc(NC(=O)NCCN(C)C)sc32)s1.O=C(Cc1nc2ccc3scnc3c2s1)c1ccc2cc(OCCN3CCCCC3)ccc2c1.O=C(NCCN1CCCCC1)Nc1nc2ccc3scnc3c2s1.O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1.O=C(Nc1nc2ccc3scnc3c2s1)c1cnc2ccccc2c1
InChIInChI=1S/C27H25N3O2S2.C21H21N3OS2.C19H11N3OS2.C18H10N4OS2.C16H19N5OS2.C14H17N5OS2.2CH4/c31-23(16-25-29-22-8-9-24-26(27(22)34-25)28-17-33-24)20-5-4-19-15-21(7-6-18(19)14-20)32-13-12-30-10-2-1-3-11-30;1-4-24(5-2)15-8-6-14(7-9-15)17(25)12-19-23-16-10-11-18-20(21(16)27-19)22-13(3)26-18;23-18(13-6-5-11-3-1-2-4-12(11)9-13)22-19-21-14-7-8-15-16(17(14)25-19)20-10-24-15;23-17(11-7-10-3-1-2-4-12(10)19-8-11)22-18-21-13-5-6-14-15(16(13)25-18)20-9-24-14;22-15(17-6-9-21-7-2-1-3-8-21)20-16-19-11-4-5-12-13(14(11)24-16)18-10-23-12;1-8-16-11-10(21-8)5-4-9-12(11)22-14(17-9)18-13(20)15-6-7-19(2)3;;/h4-9,14-15,17H,1-3,10-13,16H2;6-11H,4-5,12H2,1-3H3;1-10H,(H,21,22,23);1-9H,(H,21,22,23);4-5,10H,1-3,6-9H2,(H2,17,19,20,22);4-5H,6-7H2,1-3H3,(H2,15,17,18,20);2*1H4
InChIKeyBHIHZPIEDBMBAY-UHFFFAOYSA-N
XLogP29.54
TPSA364.36 Ų
H-Bond Donors6
H-Bond Acceptors36
Rotatable Bonds25
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002336.13
LogP ≤ 529.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1036

Analyze 1-[4-(diethylamino)phenyl]-2-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;methane;1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-(2-piperidin-1-ylethyl)-3-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-2-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;methane;1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-(2-piperidin-1-ylethyl)-3-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)quinoline-3-carboxamide?
The IUPAC name of 1-[4-(diethylamino)phenyl]-2-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;methane;1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-(2-piperidin-1-ylethyl)-3-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)quinoline-3-carboxamide (CID 157349236) is 1-[4-(diethylamino)phenyl]-2-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;methane;1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-(2-piperidin-1-ylethyl)-3-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)quinoline-3-carboxamide.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-2-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;methane;1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-(2-piperidin-1-ylethyl)-3-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)quinoline-3-carboxamide?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-2-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;methane;1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-(2-piperidin-1-ylethyl)-3-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)quinoline-3-carboxamide is C.C.CCN(CC)c1ccc(C(=O)Cc2nc3ccc4sc(C)nc4c3s2)cc1.Cc1nc2c(ccc3nc(NC(=O)NCCN(C)C)sc32)s1.O=C(Cc1nc2ccc3scnc3c2s1)c1ccc2cc(OCCN3CCCCC3)ccc2c1.O=C(NCCN1CCCCC1)Nc1nc2ccc3scnc3c2s1.O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1.O=C(Nc1nc2ccc3scnc3c2s1)c1cnc2ccccc2c1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-2-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;methane;1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-(2-piperidin-1-ylethyl)-3-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)quinoline-3-carboxamide?
The InChIKey is BHIHZPIEDBMBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S2.C21H21N3OS2.C19H11N3OS2.C18H10N4OS2.C16H19N5OS2.C14H17N5OS2.2CH4/c31-23(16-25-29-22-8-9-24-26(27(22)34-25)28-17-33-24)20-5-4-19-15-21(7-6-18(19)14-20)32-13-12-30-10-2-1-3-11-30;1-4-24(5-2)15-8-6-14(7-9-15)17(25)12-19-23-16-10-11-18-20(21(16)27-19)22-13(3)26-18;23-18(13-6-5-11-3-1-2-4-12(11)9-13)22-19-21-14-7-8-15-16(17(14)25-19)20-10-24-15;23-17(11-7-10-3-1-2-4-12(10)19-8-11)22-18-21-13-5-6-14-15(16(13)25-18)20-9-24-14;22-15(17-6-9-21-7-2-1-3-8-21)20-16-19-11-4-5-12-13(14(11)24-16)18-10-23-12;1-8-16-11-10(21-8)5-4-9-12(11)22-14(17-9)18-13(20)15-6-7-19(2)3;;/h4-9,14-15,17H,1-3,10-13,16H2;6-11H,4-5,12H2,1-3H3;1-10H,(H,21,22,23);1-9H,(H,21,22,23);4-5,10H,1-3,6-9H2,(H2,17,19,20,22);4-5H,6-7H2,1-3H3,(H2,15,17,18,20);2*1H4.
What are the key properties of 1-[4-(diethylamino)phenyl]-2-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;methane;1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-(2-piperidin-1-ylethyl)-3-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)quinoline-3-carboxamide?
1-[4-(diethylamino)phenyl]-2-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;methane;1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-(2-piperidin-1-ylethyl)-3-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)quinoline-3-carboxamide has a molecular weight of 2336.13 g/mol, XLogP of 29.54, 25 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-2-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;methane;1-[6-(2-piperidin-1-ylethoxy)naphthalen-2-yl]-2-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)ethanone;1-(2-piperidin-1-ylethyl)-3-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)naphthalene-2-carboxamide;N-([1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)quinoline-3-carboxamide is sourced from PubChem (CID 157349236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).