N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,2-thiazol-4-yl)benzimidazole-5-carboxamide

C21H17ClF2N4O2S — CID 146507860

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,2-thiazol-4-yl)benzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cnsc3)c21
InChIInChI=1S/C21H17ClF2N4O2S/c1-12(2)28-11-25-18-8-13(7-17(19(18)28)14-9-26-31-10-14)20(29)27-15-3-5-16(6-4-15)30-21(22,23)24/h3-12H,1-2H3,(H,27,29)
InChIKeyUQCAGYWXVAKZQS-UHFFFAOYSA-N
MW462.91 g/mol
LogP6.16
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,2-thiazol-4-yl)benzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,2-thiazol-4-yl)benzimidazole-5-carboxamide (PubChem CID 146507860) has the molecular formula C21H17ClF2N4O2S and a molecular weight of 462.91 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,2-thiazol-4-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,2-thiazol-4-yl)benzimidazole-5-carboxamide
PubChem CID146507860
Molecular FormulaC21H17ClF2N4O2S
Molecular Weight462.91 g/mol
Exact Mass462.07
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,2-thiazol-4-yl)benzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cnsc3)c21
InChIInChI=1S/C21H17ClF2N4O2S/c1-12(2)28-11-25-18-8-13(7-17(19(18)28)14-9-26-31-10-14)20(29)27-15-3-5-16(6-4-15)30-21(22,23)24/h3-12H,1-2H3,(H,27,29)
InChIKeyUQCAGYWXVAKZQS-UHFFFAOYSA-N
XLogP6.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.91
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,2-thiazol-4-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,2-thiazol-4-yl)benzimidazole-5-carboxamide (CID 146507860) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,2-thiazol-4-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,2-thiazol-4-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,2-thiazol-4-yl)benzimidazole-5-carboxamide is CC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cnsc3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,2-thiazol-4-yl)benzimidazole-5-carboxamide?
The InChIKey is UQCAGYWXVAKZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2S/c1-12(2)28-11-25-18-8-13(7-17(19(18)28)14-9-26-31-10-14)20(29)27-15-3-5-16(6-4-15)30-21(22,23)24/h3-12H,1-2H3,(H,27,29).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,2-thiazol-4-yl)benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,2-thiazol-4-yl)benzimidazole-5-carboxamide has a molecular weight of 462.91 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,2-thiazol-4-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146507860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).