2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

C22H18F2N4O3S — CID 172677141

IUPAC2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC(F)F)c(OCC4CC4)c3)nc12
InChIInChI=1S/C22H18F2N4O3S/c23-21(24)31-16-7-6-13(10-17(16)30-11-12-4-5-12)19-26-15-3-1-2-14(18(15)27-19)20(29)28-22-25-8-9-32-22/h1-3,6-10,12,21H,4-5,11H2,(H,26,27)(H,25,28,29)
InChIKeySYPSQPSGJSOJEB-UHFFFAOYSA-N
MW456.47 g/mol
LogP5.33
Rot. Bonds8

About 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide

2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (PubChem CID 172677141) has the molecular formula C22H18F2N4O3S and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
PubChem CID172677141
Molecular FormulaC22H18F2N4O3S
Molecular Weight456.47 g/mol
Exact Mass456.11
IUPAC Name2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC(F)F)c(OCC4CC4)c3)nc12
InChIInChI=1S/C22H18F2N4O3S/c23-21(24)31-16-7-6-13(10-17(16)30-11-12-4-5-12)19-26-15-3-1-2-14(18(15)27-19)20(29)28-22-25-8-9-32-22/h1-3,6-10,12,21H,4-5,11H2,(H,26,27)(H,25,28,29)
InChIKeySYPSQPSGJSOJEB-UHFFFAOYSA-N
XLogP5.33
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide (CID 172677141) is 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is O=C(Nc1nccs1)c1cccc2[nH]c(-c3ccc(OC(F)F)c(OCC4CC4)c3)nc12.
What is the InChIKey of 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
The InChIKey is SYPSQPSGJSOJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3S/c23-21(24)31-16-7-6-13(10-17(16)30-11-12-4-5-12)19-26-15-3-1-2-14(18(15)27-19)20(29)28-22-25-8-9-32-22/h1-3,6-10,12,21H,4-5,11H2,(H,26,27)(H,25,28,29).
What are the key properties of 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide?
2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide has a molecular weight of 456.47 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 172677141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).