N-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

C39H52ClFN6O2S — CID 144591144

IUPACN-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CCC(C)C)C(=O)NCCCN3CCN(Cc4c(F)cccc4Cl)CC3)ccc21
InChIInChI=1S/C39H52ClFN6O2S/c1-5-29(6-2)47-36-16-14-28(24-35(36)43-37(47)25-30-10-8-23-50-30)38(48)44-34(15-13-27(3)4)39(49)42-17-9-18-45-19-21-46(22-20-45)26-31-32(40)11-7-12-33(31)41/h7-8,10-12,14,16,23-24,27,29,34H,5-6,9,13,15,17-22,25-26H2,1-4H3,(H,42,49)(H,44,48)
InChIKeyQPTUPNGOJKHSST-UHFFFAOYSA-N
MW723.40 g/mol
LogP7.70
Rot. Bonds17

About N-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide

N-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 144591144) has the molecular formula C39H52ClFN6O2S and a molecular weight of 723.40 g/mol. Its IUPAC name is N-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
PubChem CID144591144
Molecular FormulaC39H52ClFN6O2S
Molecular Weight723.40 g/mol
Exact Mass722.35
IUPAC NameN-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
SMILESCCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CCC(C)C)C(=O)NCCCN3CCN(Cc4c(F)cccc4Cl)CC3)ccc21
InChIInChI=1S/C39H52ClFN6O2S/c1-5-29(6-2)47-36-16-14-28(24-35(36)43-37(47)25-30-10-8-23-50-30)38(48)44-34(15-13-27(3)4)39(49)42-17-9-18-45-19-21-46(22-20-45)26-31-32(40)11-7-12-33(31)41/h7-8,10-12,14,16,23-24,27,29,34H,5-6,9,13,15,17-22,25-26H2,1-4H3,(H,42,49)(H,44,48)
InChIKeyQPTUPNGOJKHSST-UHFFFAOYSA-N
XLogP7.70
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.40
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-chlorothiophene-2-carboxamide
CID 25190518
potassium (3S)-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carbonyl]amino]hexanoate
CID 155529276
(E)-3-[4-[[1-[[1-cyclohexyl-2-(3-thienyl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 46881940
(E)-3-[4-[[1-[[1-cyclohexyl-2-(2-thienyl)benzimidazole-5-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 46881942
1-(3-aminopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10114123
N-cyclohexyl-N-methyl-1-(3-(methylamino)-3-oxopropyl)-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10151831
N-cyclohexyl-N-methyl-1-propyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10194689
1-(5-amino-5-oxopentyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10195646
1-(3-amino-3-oxopropyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10288395
1-(4-amino-4-oxobutyl)-N-cyclohexyl-N-methyl-2-(thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxamide
CID 10310783
2-[2-(5-Chloro-thiophen-2-yl)-1H-benzoimidazol-5-yl]-N-[4-(2-oxo-piperidin-1-yl)-phenyl]-acetamide
CID 12986348
N,N-diisopentyl-3-(3-(piperidin-1-yl)propyl)-2-(thiophen-3-ylamino)-3H-benzo[d]imidazole-5-carboxamide
CID 44432954

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide (CID 144591144) is N-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is CCC(CC)n1c(Cc2cccs2)nc2cc(C(=O)NC(CCC(C)C)C(=O)NCCCN3CCN(Cc4c(F)cccc4Cl)CC3)ccc21.
What is the InChIKey of N-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
The InChIKey is QPTUPNGOJKHSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52ClFN6O2S/c1-5-29(6-2)47-36-16-14-28(24-35(36)43-37(47)25-30-10-8-23-50-30)38(48)44-34(15-13-27(3)4)39(49)42-17-9-18-45-19-21-46(22-20-45)26-31-32(40)11-7-12-33(31)41/h7-8,10-12,14,16,23-24,27,29,34H,5-6,9,13,15,17-22,25-26H2,1-4H3,(H,42,49)(H,44,48).
What are the key properties of N-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide?
N-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 723.40 g/mol, XLogP of 7.70, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propylamino]-5-methyl-1-oxohexan-2-yl]-1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 144591144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).