N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide

C21H17ClF2N4O2S — CID 146458765

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cscn3)c21
InChIInChI=1S/C21H17ClF2N4O2S/c1-12(2)28-10-25-17-8-13(7-16(19(17)28)18-9-31-11-26-18)20(29)27-14-3-5-15(6-4-14)30-21(22,23)24/h3-12H,1-2H3,(H,27,29)
InChIKeyNIOLDGWHUZUZPQ-UHFFFAOYSA-N
MW462.91 g/mol
LogP6.16
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide (PubChem CID 146458765) 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-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide
PubChem CID146458765
Molecular FormulaC21H17ClF2N4O2S
Molecular Weight462.91 g/mol
Exact Mass462.07
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide
SMILESCC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cscn3)c21
InChIInChI=1S/C21H17ClF2N4O2S/c1-12(2)28-10-25-17-8-13(7-16(19(17)28)18-9-31-11-26-18)20(29)27-14-3-5-15(6-4-14)30-21(22,23)24/h3-12H,1-2H3,(H,27,29)
InChIKeyNIOLDGWHUZUZPQ-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'}

Analyze N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide with MolForge

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Related Compounds

US10889571, Example 30
CID 146458612
US10889571, Example 7
CID 146458647
US10889571, Example 10
CID 146458690
US10889571, Example 4
CID 146458694
US10889571, Example 24
CID 146458709
US10889571, Example 9
CID 146458713
US10889571, Example 6
CID 146458718
US10889571, Example 61
CID 146507796
US10889571, Example 13
CID 146507801
US10889571, Example 102
CID 146507802
US10889571, Example 65
CID 146507803
US10889571, Example 69
CID 146507804

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide (CID 146458765) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide is CC(C)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cscn3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide?
The InChIKey is NIOLDGWHUZUZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2S/c1-12(2)28-10-25-17-8-13(7-16(19(17)28)18-9-31-11-26-18)20(29)27-14-3-5-15(6-4-14)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-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-propan-2-yl-7-(1,3-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-(1,3-thiazol-4-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146458765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).