N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide

C27H36N4O3S — CID 143022243

IUPACN-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide
SMILESCCOC(C)(C)c1nc2cc(N(C)Sc3ccc(NC(C)=O)cc3)ccc2n1CC1CCOCC1
InChIInChI=1S/C27H36N4O3S/c1-6-34-27(3,4)26-29-24-17-22(9-12-25(24)31(26)18-20-13-15-33-16-14-20)30(5)35-23-10-7-21(8-11-23)28-19(2)32/h7-12,17,20H,6,13-16,18H2,1-5H3,(H,28,32)
InChIKeyZCORMPFBRAGOPE-UHFFFAOYSA-N
MW496.68 g/mol
LogP5.84
Rot. Bonds9

About N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide

N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide (PubChem CID 143022243) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide
PubChem CID143022243
Molecular FormulaC27H36N4O3S
Molecular Weight496.68 g/mol
Exact Mass496.25
IUPAC NameN-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide
SMILESCCOC(C)(C)c1nc2cc(N(C)Sc3ccc(NC(C)=O)cc3)ccc2n1CC1CCOCC1
InChIInChI=1S/C27H36N4O3S/c1-6-34-27(3,4)26-29-24-17-22(9-12-25(24)31(26)18-20-13-15-33-16-14-20)30(5)35-23-10-7-21(8-11-23)28-19(2)32/h7-12,17,20H,6,13-16,18H2,1-5H3,(H,28,32)
InChIKeyZCORMPFBRAGOPE-UHFFFAOYSA-N
XLogP5.84
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
CID 143021897
N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
CID 143203948
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
N-[3-hydroxy-4-[[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
CID 11478105
2-tert-butyl-N-methyl-N-[4-(morpholin-4-ylmethyl)phenyl]sulfanyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143203870
N-[4-[ethyl-[2-(2-methoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide
CID 143022021
N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane
CID 143022280
N-[4-[[2-(2-methoxypropan-2-yl)-1-[2-(oxan-4-yl)ethyl]benzimidazol-5-yl]-methylsulfamoyl]phenyl]acetamide
CID 163690323
N-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-amine;N-methyl-N-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]acetamide
CID 159468711
N-[6-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanylpyridazin-3-yl]acetamide
CID 58010438
2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine
CID 143022011
N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143021999

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide (CID 143022243) is N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide is CCOC(C)(C)c1nc2cc(N(C)Sc3ccc(NC(C)=O)cc3)ccc2n1CC1CCOCC1.
What is the InChIKey of N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide?
The InChIKey is ZCORMPFBRAGOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-6-34-27(3,4)26-29-24-17-22(9-12-25(24)31(26)18-20-13-15-33-16-14-20)30(5)35-23-10-7-21(8-11-23)28-19(2)32/h7-12,17,20H,6,13-16,18H2,1-5H3,(H,28,32).
What are the key properties of N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide?
N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide has a molecular weight of 496.68 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide is sourced from PubChem (CID 143022243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).