N-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C30H35N5O3S — CID 123281825

IUPACN-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NCC(=O)Nc3cccc(N4CCOCC4)c3)ccc21
InChIInChI=1S/C30H35N5O3S/c1-3-23(4-2)35-27-11-10-21(17-26(27)33-28(35)19-25-9-6-16-39-25)30(37)31-20-29(36)32-22-7-5-8-24(18-22)34-12-14-38-15-13-34/h5-11,16-18,23H,3-4,12-15,19-20H2,1-2H3,(H,31,37)(H,32,36)
InChIKeyJNLLEXWYEPSFKB-UHFFFAOYSA-N
MW545.71 g/mol
LogP5.25
Rot. Bonds10

About N-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 123281825) has the molecular formula C30H35N5O3S and a molecular weight of 545.71 g/mol. Its IUPAC name is N-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID123281825
Molecular FormulaC30H35N5O3S
Molecular Weight545.71 g/mol
Exact Mass545.25
IUPAC NameN-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NCC(=O)Nc3cccc(N4CCOCC4)c3)ccc21
InChIInChI=1S/C30H35N5O3S/c1-3-23(4-2)35-27-11-10-21(17-26(27)33-28(35)19-25-9-6-16-39-25)30(37)31-20-29(36)32-22-7-5-8-24(18-22)34-12-14-38-15-13-34/h5-11,16-18,23H,3-4,12-15,19-20H2,1-2H3,(H,31,37)(H,32,36)
InChIKeyJNLLEXWYEPSFKB-UHFFFAOYSA-N
XLogP5.25
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.71
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 123429267
N-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 123346230
N-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 123872779
N-[2-[(1-benzylpiperidin-3-yl)methylamino]-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 123486947
N-(1-hydroxy-3-methylpentan-2-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 123616405
N-(1-hydroxypentan-3-yl)-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 126515368
N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087376
2-[[1-(2,4-dimethylpentan-3-yl)-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]acetic acid
CID 126515150
N-[(2S)-4-methyl-1-oxo-1-(thiophen-2-ylmethylamino)pentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087408
(3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoic acid
CID 73442763
N-[(2S)-4-methyl-1-[methyl(oxan-4-yl)amino]-1-oxopentan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 90087693
2-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]-2-phenylbutanoic acid
CID 90079549

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 123281825) is N-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NCC(=O)Nc3cccc(N4CCOCC4)c3)ccc21.
What is the InChIKey of N-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is JNLLEXWYEPSFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3S/c1-3-23(4-2)35-27-11-10-21(17-26(27)33-28(35)19-25-9-6-16-39-25)30(37)31-20-29(36)32-22-7-5-8-24(18-22)34-12-14-38-15-13-34/h5-11,16-18,23H,3-4,12-15,19-20H2,1-2H3,(H,31,37)(H,32,36).
What are the key properties of N-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 545.71 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-morpholin-4-ylanilino)-2-oxoethyl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 123281825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).