2-(difluoromethyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide

C21H18F2N4O2S — CID 56563980

IUPAC2-(difluoromethyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide
SMILESCCCOc1ccc(-c2csc(NC(=O)c3ccc4nc(C(F)F)[nH]c4c3)n2)cc1
InChIInChI=1S/C21H18F2N4O2S/c1-2-9-29-14-6-3-12(4-7-14)17-11-30-21(26-17)27-20(28)13-5-8-15-16(10-13)25-19(24-15)18(22)23/h3-8,10-11,18H,2,9H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyIANQYNVSMRQJLW-UHFFFAOYSA-N
MW428.46 g/mol
LogP5.67
Rot. Bonds7

About 2-(difluoromethyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide

2-(difluoromethyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 56563980) has the molecular formula C21H18F2N4O2S and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide
PubChem CID56563980
Molecular FormulaC21H18F2N4O2S
Molecular Weight428.46 g/mol
Exact Mass428.11
IUPAC Name2-(difluoromethyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide
SMILESCCCOc1ccc(-c2csc(NC(=O)c3ccc4nc(C(F)F)[nH]c4c3)n2)cc1
InChIInChI=1S/C21H18F2N4O2S/c1-2-9-29-14-6-3-12(4-7-14)17-11-30-21(26-17)27-20(28)13-5-8-15-16(10-13)25-19(24-15)18(22)23/h3-8,10-11,18H,2,9H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyIANQYNVSMRQJLW-UHFFFAOYSA-N
XLogP5.67
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzoyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 5235425
3-pentoxy-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4686613
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 19195208
4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 41044361
N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-2-(difluoromethyl)-3H-benzimidazole-5-carboxamide
CID 56561159
1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide
CID 16550447
2,3,4,5-tetrafluoro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 16550455
4-pentoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4114659
2,4-difluoro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 8918311
4-butoxy-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 3302590
1,3-dioxo-2-prop-2-enyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]isoindole-5-carboxamide
CID 16550442
3-butoxy-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)benzamide
CID 3524855

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide (CID 56563980) is 2-(difluoromethyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide is CCCOc1ccc(-c2csc(NC(=O)c3ccc4nc(C(F)F)[nH]c4c3)n2)cc1.
What is the InChIKey of 2-(difluoromethyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is IANQYNVSMRQJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c1-2-9-29-14-6-3-12(4-7-14)17-11-30-21(26-17)27-20(28)13-5-8-15-16(10-13)25-19(24-15)18(22)23/h3-8,10-11,18H,2,9H2,1H3,(H,24,25)(H,26,27,28).
What are the key properties of 2-(difluoromethyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide?
2-(difluoromethyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 56563980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).