4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide

C31H44Cl2N4O2S — CID 90874145

IUPAC4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide
SMILESCCN(CC)C(=O)C1(N2CCCCC2CCC(CN(C)C(=O)c2ccsc2)c2ccc(Cl)c(Cl)c2)CCNCC1
InChIInChI=1S/C31H44Cl2N4O2S/c1-4-36(5-2)30(39)31(14-16-34-17-15-31)37-18-7-6-8-26(37)11-9-24(23-10-12-27(32)28(33)20-23)21-35(3)29(38)25-13-19-40-22-25/h10,12-13,19-20,22,24,26,34H,4-9,11,14-18,21H2,1-3H3
InChIKeyWKLSOUKOWPSSCY-UHFFFAOYSA-N
MW607.69 g/mol
LogP6.54
Rot. Bonds11

About 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide

4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide (PubChem CID 90874145) has the molecular formula C31H44Cl2N4O2S and a molecular weight of 607.69 g/mol. Its IUPAC name is 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide
PubChem CID90874145
Molecular FormulaC31H44Cl2N4O2S
Molecular Weight607.69 g/mol
Exact Mass606.26
IUPAC Name4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide
SMILESCCN(CC)C(=O)C1(N2CCCCC2CCC(CN(C)C(=O)c2ccsc2)c2ccc(Cl)c(Cl)c2)CCNCC1
InChIInChI=1S/C31H44Cl2N4O2S/c1-4-36(5-2)30(39)31(14-16-34-17-15-31)37-18-7-6-8-26(37)11-9-24(23-10-12-27(32)28(33)20-23)21-35(3)29(38)25-13-19-40-22-25/h10,12-13,19-20,22,24,26,34H,4-9,11,14-18,21H2,1-3H3
InChIKeyWKLSOUKOWPSSCY-UHFFFAOYSA-N
XLogP6.54
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 91110582
4-[2-[3-(3,4-dichlorophenyl)-4-[2,2-dimethylpropanoyl(methyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 91528650
4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-[3-(trifluoromethyl)benzoyl]amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 91514823
N-[2-(3,4-dichlorophenyl)-4-[1-[4-(dimethylcarbamoyl)piperidin-4-yl]piperidin-2-yl]butyl]-N-methylpyrazine-2-carboxamide
CID 91598864
N-[2-(3,4-dichlorophenyl)-4-[4-(diethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyrazine-2-carboxamide
CID 154213413
1-[3-(3,4-dichlorophenyl)-4-[(4-hydroxybenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740016
1-[4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24739862
N-[4-[4-[benzoyl(cyclohexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113868
N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methylpyridine-4-carboxamide
CID 24738557
1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740018
N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide
CID 18396829
N-[4-[4-[benzoyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113639

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide?
The IUPAC name of 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide (CID 90874145) is 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide.
What is the SMILES notation for 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide?
The canonical SMILES for 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide is CCN(CC)C(=O)C1(N2CCCCC2CCC(CN(C)C(=O)c2ccsc2)c2ccc(Cl)c(Cl)c2)CCNCC1.
What is the InChIKey of 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide?
The InChIKey is WKLSOUKOWPSSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44Cl2N4O2S/c1-4-36(5-2)30(39)31(14-16-34-17-15-31)37-18-7-6-8-26(37)11-9-24(23-10-12-27(32)28(33)20-23)21-35(3)29(38)25-13-19-40-22-25/h10,12-13,19-20,22,24,26,34H,4-9,11,14-18,21H2,1-3H3.
What are the key properties of 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide?
4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide has a molecular weight of 607.69 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3,4-dichlorophenyl)-4-[methyl(thiophene-3-carbonyl)amino]butyl]piperidin-1-yl]-N,N-diethylpiperidine-4-carboxamide is sourced from PubChem (CID 90874145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).