N-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane

C28H43N5O2S — CID 143022152

IUPACN-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane
SMILESCC.COCCC(C)CCCn1c(C(C)(C)C)nc2cc(N(C)Sc3ccc(NC=O)nc3)ccc21
InChIInChI=1S/C26H37N5O2S.C2H6/c1-19(13-15-33-6)8-7-14-31-23-11-9-20(16-22(23)29-25(31)26(2,3)4)30(5)34-21-10-12-24(27-17-21)28-18-32;1-2/h9-12,16-19H,7-8,13-15H2,1-6H3,(H,27,28,32);1-2H3
InChIKeyDTXUAZYTDLOTPQ-UHFFFAOYSA-N
MW513.75 g/mol
LogP6.92
Rot. Bonds12

About N-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane

N-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane (PubChem CID 143022152) has the molecular formula C28H43N5O2S and a molecular weight of 513.75 g/mol. Its IUPAC name is N-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane.

Molecular Properties

Compound NameN-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane
PubChem CID143022152
Molecular FormulaC28H43N5O2S
Molecular Weight513.75 g/mol
Exact Mass513.31
IUPAC NameN-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane
SMILESCC.COCCC(C)CCCn1c(C(C)(C)C)nc2cc(N(C)Sc3ccc(NC=O)nc3)ccc21
InChIInChI=1S/C26H37N5O2S.C2H6/c1-19(13-15-33-6)8-7-14-31-23-11-9-20(16-22(23)29-25(31)26(2,3)4)30(5)34-21-10-12-24(27-17-21)28-18-32;1-2/h9-12,16-19H,7-8,13-15H2,1-6H3,(H,27,28,32);1-2H3
InChIKeyDTXUAZYTDLOTPQ-UHFFFAOYSA-N
XLogP6.92
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.75
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide
CID 143204100
N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane
CID 143022280
1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea
CID 143204083
methyl 2-[[(2-tert-butyl-1-propylbenzimidazol-5-yl)-methylamino]sulfanyl-methylamino]acetate
CID 143203982
N-[4-[(2-tert-butyl-1-ethylbenzimidazol-5-yl)-methylamino]sulfanylphenyl]-2-(2-hydroxyethylamino)acetamide
CID 143022312
2-tert-butyl-1-ethyl-N-methyl-N-(4-nitrophenyl)sulfanylbenzimidazol-5-amine;heptane
CID 143022293
2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
CID 143204197
2-tert-butyl-1-(cyclobutylmethyl)-N-methyl-N-phenylsulfanylbenzimidazol-5-amine
CID 143022011
4-[[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-methylamino]sulfanylbenzoic acid
CID 143203889
1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one
CID 143204196
N-[(5-bromo-6-chloro-3-pyridinyl)sulfanyl]-2-tert-butyl-N-methyl-1-(oxan-4-ylmethyl)benzimidazol-5-amine
CID 143021999
[4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 143204176

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane?
The IUPAC name of N-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane (CID 143022152) is N-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane.
What is the SMILES notation for N-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane?
The canonical SMILES for N-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane is CC.COCCC(C)CCCn1c(C(C)(C)C)nc2cc(N(C)Sc3ccc(NC=O)nc3)ccc21.
What is the InChIKey of N-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane?
The InChIKey is DTXUAZYTDLOTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O2S.C2H6/c1-19(13-15-33-6)8-7-14-31-23-11-9-20(16-22(23)29-25(31)26(2,3)4)30(5)34-21-10-12-24(27-17-21)28-18-32;1-2/h9-12,16-19H,7-8,13-15H2,1-6H3,(H,27,28,32);1-2H3.
What are the key properties of N-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane?
N-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane has a molecular weight of 513.75 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-tert-butyl-1-(6-methoxy-4-methylhexyl)benzimidazol-5-yl]-methylamino]sulfanyl-2-pyridinyl]formamide;ethane is sourced from PubChem (CID 143022152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).