N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide

C24H33N5O2S — CID 143022312

IUPACN-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide
SMILESCCn1c(C(C)(C)C)nc2cc(N(C)Sc3ccc(NC(=O)CNCCO)cc3)ccc21
InChIInChI=1S/C24H33N5O2S/c1-6-29-21-12-9-18(15-20(21)27-23(29)24(2,3)4)28(5)32-19-10-7-17(8-11-19)26-22(31)16-25-13-14-30/h7-12,15,25,30H,6,13-14,16H2,1-5H3,(H,26,31)
InChIKeyFJUASHXVQLJVHZ-UHFFFAOYSA-N
MW455.63 g/mol
LogP4.02
Rot. Bonds9

About N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide

N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide (PubChem CID 143022312) has the molecular formula C24H33N5O2S and a molecular weight of 455.63 g/mol. Its IUPAC name is N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide.

Molecular Properties

Compound NameN-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide
PubChem CID143022312
Molecular FormulaC24H33N5O2S
Molecular Weight455.63 g/mol
Exact Mass455.24
IUPAC NameN-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide
SMILESCCn1c(C(C)(C)C)nc2cc(N(C)Sc3ccc(NC(=O)CNCCO)cc3)ccc21
InChIInChI=1S/C24H33N5O2S/c1-6-29-21-12-9-18(15-20(21)27-23(29)24(2,3)4)28(5)32-19-10-7-17(8-11-19)26-22(31)16-25-13-14-30/h7-12,15,25,30H,6,13-14,16H2,1-5H3,(H,26,31)
InChIKeyFJUASHXVQLJVHZ-UHFFFAOYSA-N
XLogP4.02
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[2-(1,1-difluoroethyl)-1-ethylbenzimidazol-5-yl]-methylamino]sulfanylanilino]-3-hydroxypropan-2-one
CID 143022229
N-[4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]butanamide
CID 143203948
2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane
CID 143022293
N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(dimethylamino)acetamide;methylcyclohexane
CID 143022324
N-[4-[(2-tert-butyl-1-methylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-pyrrolidin-1-ylacetamide;methylcycloheptane
CID 143022154
N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane
CID 143022280
N-[4-[[2-(2-ethoxypropan-2-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide
CID 143022243
N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
CID 143021897
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
2-tert-butyl-1-ethyl-N-methylbenzimidazol-5-amine
CID 143022253
1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea
CID 143204083
2-[[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]-N-ethylacetamide;2,2-difluoro-5-methylhexane
CID 143203967

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide?
The IUPAC name of N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide (CID 143022312) is N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide.
What is the SMILES notation for N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide?
The canonical SMILES for N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide is CCn1c(C(C)(C)C)nc2cc(N(C)Sc3ccc(NC(=O)CNCCO)cc3)ccc21.
What is the InChIKey of N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide?
The InChIKey is FJUASHXVQLJVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O2S/c1-6-29-21-12-9-18(15-20(21)27-23(29)24(2,3)4)28(5)32-19-10-7-17(8-11-19)26-22(31)16-25-13-14-30/h7-12,15,25,30H,6,13-14,16H2,1-5H3,(H,26,31).
What are the key properties of N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide?
N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide has a molecular weight of 455.63 g/mol, XLogP of 4.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide is sourced from PubChem (CID 143022312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).