2-(1-benzothiophen-2-ylmethylamino)-3-ethyl-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide;1-propylpiperidine

C37H55N5OS — CID 142936755

IUPAC2-(1-benzothiophen-2-ylmethylamino)-3-ethyl-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide;1-propylpiperidine
SMILESCCCN1CCCCC1.CCn1c(NCc2cc3ccccc3s2)nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc21
InChIInChI=1S/C29H38N4OS.C8H17N/c1-6-33-26-18-23(28(34)32(15-13-20(2)3)16-14-21(4)5)11-12-25(26)31-29(33)30-19-24-17-22-9-7-8-10-27(22)35-24;1-2-6-9-7-4-3-5-8-9/h7-12,17-18,20-21H,6,13-16,19H2,1-5H3,(H,30,31);2-8H2,1H3
InChIKeyQGNSTKDLIUNKBJ-UHFFFAOYSA-N
MW617.95 g/mol
LogP9.30
Rot. Bonds13

About 2-(1-benzothiophen-2-ylmethylamino)-3-ethyl-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide;1-propylpiperidine

2-(1-benzothiophen-2-ylmethylamino)-3-ethyl-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide;1-propylpiperidine (PubChem CID 142936755) has the molecular formula C37H55N5OS and a molecular weight of 617.95 g/mol. Its IUPAC name is 2-(1-benzothiophen-2-ylmethylamino)-3-ethyl-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide;1-propylpiperidine.

Molecular Properties

Compound Name2-(1-benzothiophen-2-ylmethylamino)-3-ethyl-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide;1-propylpiperidine
PubChem CID142936755
Molecular FormulaC37H55N5OS
Molecular Weight617.95 g/mol
Exact Mass617.41
IUPAC Name2-(1-benzothiophen-2-ylmethylamino)-3-ethyl-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide;1-propylpiperidine
SMILESCCCN1CCCCC1.CCn1c(NCc2cc3ccccc3s2)nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc21
InChIInChI=1S/C29H38N4OS.C8H17N/c1-6-33-26-18-23(28(34)32(15-13-20(2)3)16-14-21(4)5)11-12-25(26)31-29(33)30-19-24-17-22-9-7-8-10-27(22)35-24;1-2-6-9-7-4-3-5-8-9/h7-12,17-18,20-21H,6,13-16,19H2,1-5H3,(H,30,31);2-8H2,1H3
InChIKeyQGNSTKDLIUNKBJ-UHFFFAOYSA-N
XLogP9.30
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.95
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-benzothiophen-2-ylmethylamino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695393
N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)-2-(thiophen-3-ylmethylamino)benzimidazole-5-carboxamide
CID 25218322
2-[(3-methoxyphenyl)methylamino]-N,N-bis(3-methylbutyl)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695199
N,N-bis(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695104
2-[(Z)-1-(methylamino)prop-1-enyl]-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 71105522
2-(4-cyanoanilino)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695496
2-(1H-imidazol-5-yl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770958
N,N-bis(3-methylbutyl)-2-(4-piperidin-1-ylanilino)-3-(3-pyrrolidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 163839893
methyl 5-[[6-[bis(3-methylbutyl)carbamoyl]-1-(3-piperidin-1-ylpropyl)benzimidazol-2-yl]amino]furan-2-carboxylate
CID 59695366
2-(3-ethyl-4-methylphenyl)-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 147811307
2-cyclohexyl-N,N-bis(3-methylbutyl)-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 58770902
N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 59695210

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-2-ylmethylamino)-3-ethyl-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide;1-propylpiperidine?
The IUPAC name of 2-(1-benzothiophen-2-ylmethylamino)-3-ethyl-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide;1-propylpiperidine (CID 142936755) is 2-(1-benzothiophen-2-ylmethylamino)-3-ethyl-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide;1-propylpiperidine.
What is the SMILES notation for 2-(1-benzothiophen-2-ylmethylamino)-3-ethyl-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide;1-propylpiperidine?
The canonical SMILES for 2-(1-benzothiophen-2-ylmethylamino)-3-ethyl-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide;1-propylpiperidine is CCCN1CCCCC1.CCn1c(NCc2cc3ccccc3s2)nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc21.
What is the InChIKey of 2-(1-benzothiophen-2-ylmethylamino)-3-ethyl-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide;1-propylpiperidine?
The InChIKey is QGNSTKDLIUNKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4OS.C8H17N/c1-6-33-26-18-23(28(34)32(15-13-20(2)3)16-14-21(4)5)11-12-25(26)31-29(33)30-19-24-17-22-9-7-8-10-27(22)35-24;1-2-6-9-7-4-3-5-8-9/h7-12,17-18,20-21H,6,13-16,19H2,1-5H3,(H,30,31);2-8H2,1H3.
What are the key properties of 2-(1-benzothiophen-2-ylmethylamino)-3-ethyl-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide;1-propylpiperidine?
2-(1-benzothiophen-2-ylmethylamino)-3-ethyl-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide;1-propylpiperidine has a molecular weight of 617.95 g/mol, XLogP of 9.30, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-2-ylmethylamino)-3-ethyl-N,N-bis(3-methylbutyl)benzimidazole-5-carboxamide;1-propylpiperidine is sourced from PubChem (CID 142936755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).