2-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethylamino]-N-[(4-hydroxycyclohexyl)methyl]-1-methylbenzimidazole-5-carboxamide

C24H28ClN5O2S — CID 134445473

IUPAC2-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethylamino]-N-[(4-hydroxycyclohexyl)methyl]-1-methylbenzimidazole-5-carboxamide
SMILESC=Nc1ccc(Cl)cc1SCNc1nc2cc(C(=O)NCC3CCC(O)CC3)ccc2n1C
InChIInChI=1S/C24H28ClN5O2S/c1-26-19-9-6-17(25)12-22(19)33-14-28-24-29-20-11-16(5-10-21(20)30(24)2)23(32)27-13-15-3-7-18(31)8-4-15/h5-6,9-12,15,18,31H,1,3-4,7-8,13-14H2,2H3,(H,27,32)(H,28,29)
InChIKeyHNBNZPUHVGEZQB-UHFFFAOYSA-N
MW486.04 g/mol
LogP5.00
Rot. Bonds8

About 2-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethylamino]-N-[(4-hydroxycyclohexyl)methyl]-1-methylbenzimidazole-5-carboxamide

2-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethylamino]-N-[(4-hydroxycyclohexyl)methyl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 134445473) has the molecular formula C24H28ClN5O2S and a molecular weight of 486.04 g/mol. Its IUPAC name is 2-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethylamino]-N-[(4-hydroxycyclohexyl)methyl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethylamino]-N-[(4-hydroxycyclohexyl)methyl]-1-methylbenzimidazole-5-carboxamide
PubChem CID134445473
Molecular FormulaC24H28ClN5O2S
Molecular Weight486.04 g/mol
Exact Mass485.17
IUPAC Name2-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethylamino]-N-[(4-hydroxycyclohexyl)methyl]-1-methylbenzimidazole-5-carboxamide
SMILESC=Nc1ccc(Cl)cc1SCNc1nc2cc(C(=O)NCC3CCC(O)CC3)ccc2n1C
InChIInChI=1S/C24H28ClN5O2S/c1-26-19-9-6-17(25)12-22(19)33-14-28-24-29-20-11-16(5-10-21(20)30(24)2)23(32)27-13-15-3-7-18(31)8-4-15/h5-6,9-12,15,18,31H,1,3-4,7-8,13-14H2,2H3,(H,27,32)(H,28,29)
InChIKeyHNBNZPUHVGEZQB-UHFFFAOYSA-N
XLogP5.00
TPSA91.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.04
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(diethylamino)propyl]-1-methyl-2-[[2-(methylideneamino)-5-(trifluoromethyl)phenyl]sulfanylmethylamino]benzimidazole-5-carboxamide
CID 134445478
3,4-dichloro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 106122138
4-fluoro-N-[(4-hydroxycyclohexyl)methyl]-3-methylbenzamide
CID 114146256
2-(2-methoxyethylamino)-1-methyl-N-[(3-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-6-yl)methyl]benzimidazole-5-carboxamide
CID 137339932
5-chloro-2-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 114146514
4-[[(5-chloro-1-methylbenzimidazol-2-yl)amino]methyl]-N-hydroxybenzamide
CID 142463361
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-[2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoethyl]-1-methylbenzimidazole-5-carboxamide
CID 87360034
N-(2-ethylsulfanylethyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methylbenzimidazole-5-carboxamide
CID 72900046
2-[[5-(acetamidomethyl)-2-chlorophenyl]methyl]-N-(cyclohexylmethyl)-1-methylbenzimidazole-5-carboxamide
CID 159199211
3,4-difluoro-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 103279934
N-[2-cyclopropyl-2-[(1,2-dimethylbenzimidazole-5-carbonyl)amino]ethyl]-1,2-dimethylbenzimidazole-5-carboxamide
CID 60613963
2-(2-chlorophenyl)-N-(cyclopropylmethyl)-3-methylimidazo[4,5-b]pyridine-6-carboxamide
CID 70783723

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethylamino]-N-[(4-hydroxycyclohexyl)methyl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethylamino]-N-[(4-hydroxycyclohexyl)methyl]-1-methylbenzimidazole-5-carboxamide (CID 134445473) is 2-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethylamino]-N-[(4-hydroxycyclohexyl)methyl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethylamino]-N-[(4-hydroxycyclohexyl)methyl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethylamino]-N-[(4-hydroxycyclohexyl)methyl]-1-methylbenzimidazole-5-carboxamide is C=Nc1ccc(Cl)cc1SCNc1nc2cc(C(=O)NCC3CCC(O)CC3)ccc2n1C.
What is the InChIKey of 2-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethylamino]-N-[(4-hydroxycyclohexyl)methyl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is HNBNZPUHVGEZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2S/c1-26-19-9-6-17(25)12-22(19)33-14-28-24-29-20-11-16(5-10-21(20)30(24)2)23(32)27-13-15-3-7-18(31)8-4-15/h5-6,9-12,15,18,31H,1,3-4,7-8,13-14H2,2H3,(H,27,32)(H,28,29).
What are the key properties of 2-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethylamino]-N-[(4-hydroxycyclohexyl)methyl]-1-methylbenzimidazole-5-carboxamide?
2-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethylamino]-N-[(4-hydroxycyclohexyl)methyl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 486.04 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(methylideneamino)phenyl]sulfanylmethylamino]-N-[(4-hydroxycyclohexyl)methyl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 134445473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).