N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide

C18H13F2N7O5S — CID 118117054

IUPACN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
SMILESCOc1cc(Nc2ncc(C(=O)Nc3nc4cc5c(cc4[nH]3)OC(F)(F)O5)s2)nc(OC)n1
InChIInChI=1S/C18H13F2N7O5S/c1-29-13-5-12(24-16(26-13)30-2)25-17-21-6-11(33-17)14(28)27-15-22-7-3-9-10(4-8(7)23-15)32-18(19,20)31-9/h3-6H,1-2H3,(H,21,24,25,26)(H2,22,23,27,28)
InChIKeyWHTUSJSVINTRTC-UHFFFAOYSA-N
MW477.41 g/mol
LogP3.14
Rot. Bonds6

About N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide

N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide (PubChem CID 118117054) has the molecular formula C18H13F2N7O5S and a molecular weight of 477.41 g/mol. Its IUPAC name is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
PubChem CID118117054
Molecular FormulaC18H13F2N7O5S
Molecular Weight477.41 g/mol
Exact Mass477.07
IUPAC NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide
SMILESCOc1cc(Nc2ncc(C(=O)Nc3nc4cc5c(cc4[nH]3)OC(F)(F)O5)s2)nc(OC)n1
InChIInChI=1S/C18H13F2N7O5S/c1-29-13-5-12(24-16(26-13)30-2)25-17-21-6-11(33-17)14(28)27-15-22-7-3-9-10(4-8(7)23-15)32-18(19,20)31-9/h3-6H,1-2H3,(H,21,24,25,26)(H2,22,23,27,28)
InChIKeyWHTUSJSVINTRTC-UHFFFAOYSA-N
XLogP3.14
TPSA145.40 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.41
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide with MolForge

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Related Compounds

N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4-methoxybenzamide
CID 72721720
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-4H-imidazole-5-carboxamide
CID 146981611
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)benzamide
CID 72721823
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1-methylpyrazole-4-carboxamide
CID 118117740
4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-methylbenzamide
CID 162594450
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-fluorobenzamide
CID 72720483
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)cyclohexanecarboxamide
CID 72720604
4-amino-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-3-(trifluoromethyl)benzamide
CID 118137003
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-(1,3-thiazol-4-yl)acetamide
CID 123432765
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2,3-dimethyl-2H-furan-3-carboxamide
CID 123192464
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-4H-imidazole-5-carboxamide
CID 146929473
methyl N-(2,6-dimethoxypyrimidin-4-yl)carbamate
CID 102191520

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide (CID 118117054) is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide is COc1cc(Nc2ncc(C(=O)Nc3nc4cc5c(cc4[nH]3)OC(F)(F)O5)s2)nc(OC)n1.
What is the InChIKey of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
The InChIKey is WHTUSJSVINTRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N7O5S/c1-29-13-5-12(24-16(26-13)30-2)25-17-21-6-11(33-17)14(28)27-15-22-7-3-9-10(4-8(7)23-15)32-18(19,20)31-9/h3-6H,1-2H3,(H,21,24,25,26)(H2,22,23,27,28).
What are the key properties of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide?
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide has a molecular weight of 477.41 g/mol, XLogP of 3.14, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-[(2,6-dimethoxypyrimidin-4-yl)amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118117054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).