1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide

C28H35F2N5O2S — CID 24871976

IUPAC1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCC(C)(C)c1nc2cc(C(=O)N3CCC(C(=O)Nc4nccs4)CC3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C28H35F2N5O2S/c1-27(2,3)25-32-21-16-20(4-5-22(21)35(25)17-18-6-10-28(29,30)11-7-18)24(37)34-13-8-19(9-14-34)23(36)33-26-31-12-15-38-26/h4-5,12,15-16,18-19H,6-11,13-14,17H2,1-3H3,(H,31,33,36)
InChIKeyKAOZEMINKNLWBL-UHFFFAOYSA-N
MW543.68 g/mol
LogP6.11
Rot. Bonds5

About 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide

1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 24871976) has the molecular formula C28H35F2N5O2S and a molecular weight of 543.68 g/mol. Its IUPAC name is 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID24871976
Molecular FormulaC28H35F2N5O2S
Molecular Weight543.68 g/mol
Exact Mass543.25
IUPAC Name1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCC(C)(C)c1nc2cc(C(=O)N3CCC(C(=O)Nc4nccs4)CC3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C28H35F2N5O2S/c1-27(2,3)25-32-21-16-20(4-5-22(21)35(25)17-18-6-10-28(29,30)11-7-18)24(37)34-13-8-19(9-14-34)23(36)33-26-31-12-15-38-26/h4-5,12,15-16,18-19H,6-11,13-14,17H2,1-3H3,(H,31,33,36)
InChIKeyKAOZEMINKNLWBL-UHFFFAOYSA-N
XLogP6.11
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.68
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 24871976) is 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide is CC(C)(C)c1nc2cc(C(=O)N3CCC(C(=O)Nc4nccs4)CC3)ccc2n1CC1CCC(F)(F)CC1.
What is the InChIKey of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is KAOZEMINKNLWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N5O2S/c1-27(2,3)25-32-21-16-20(4-5-22(21)35(25)17-18-6-10-28(29,30)11-7-18)24(37)34-13-8-19(9-14-34)23(36)33-26-31-12-15-38-26/h4-5,12,15-16,18-19H,6-11,13-14,17H2,1-3H3,(H,31,33,36).
What are the key properties of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 543.68 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 24871976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).