1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(thiophene-3-carbonylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

C29H39ClN4O3S — CID 70689576

IUPAC1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(thiophene-3-carbonylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(CNC(=O)c3ccsc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C29H39ClN4O3S/c1-21-4-5-26(18-27(21)30)34(29(37)24-8-15-33(16-9-24)22(2)35)12-3-11-32-13-6-23(7-14-32)19-31-28(36)25-10-17-38-20-25/h4-5,10,17-18,20,23-24H,3,6-9,11-16,19H2,1-2H3,(H,31,36)
InChIKeyGZPMMRIFWPSSHL-UHFFFAOYSA-N
MW559.18 g/mol
LogP4.83
Rot. Bonds9

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(thiophene-3-carbonylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(thiophene-3-carbonylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 70689576) has the molecular formula C29H39ClN4O3S and a molecular weight of 559.18 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(thiophene-3-carbonylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(thiophene-3-carbonylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID70689576
Molecular FormulaC29H39ClN4O3S
Molecular Weight559.18 g/mol
Exact Mass558.24
IUPAC Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(thiophene-3-carbonylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCC(CNC(=O)c3ccsc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C29H39ClN4O3S/c1-21-4-5-26(18-27(21)30)34(29(37)24-8-15-33(16-9-24)22(2)35)12-3-11-32-13-6-23(7-14-32)19-31-28(36)25-10-17-38-20-25/h4-5,10,17-18,20,23-24H,3,6-9,11-16,19H2,1-2H3,(H,31,36)
InChIKeyGZPMMRIFWPSSHL-UHFFFAOYSA-N
XLogP4.83
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.18
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-Chloro-4-methylanilino)-1-(2-thienyl)-1-propanone
CID 878901
N-(4-chlorophenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1075548
N-(2-{[(5-Chlorothiophen-2-yl)carbonylamino]methyl}phenyl)-1-isopropylpiperidine-4-carboxamide
CID 53322388
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155518617
1-(Thiophene-2-carbonyl)-piperidine-4-carboxylic acid (3-chloro-phenyl)-amide
CID 1075442
N-(4-methylphenyl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 1075485
N-[4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]thiophene-2-carboxamide
CID 44317105
1-[[3-[(5-chlorothiophene-2-carbonyl)amino]phenyl]methyl]-N-cyclohexylpiperidine-4-carboxamide
CID 72705782
1-[[4-chloro-3-[(5-methylthiophene-2-carbonyl)amino]phenyl]methyl]-N-cyclohexylpiperidine-4-carboxamide
CID 129625977
1-[[2-chloro-3-[(5-methylthiophene-2-carbonyl)amino]phenyl]methyl]-N-cyclohexylpiperidine-4-carboxamide
CID 129626043
N-tert-butyl-1-[[4-[[2-(2-chlorophenyl)acetyl]amino]thiophen-2-yl]methyl]piperidine-4-carboxamide
CID 129626158
N-[2-[(3-chloro-4-methylanilino)-morpholin-4-ylphosphoryl]-5-(dimethylamino)phenyl]thiophene-2-carboxamide
CID 2320398

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(thiophene-3-carbonylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(thiophene-3-carbonylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide (CID 70689576) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(thiophene-3-carbonylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(thiophene-3-carbonylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(thiophene-3-carbonylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCC(CNC(=O)c3ccsc3)CC2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(thiophene-3-carbonylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is GZPMMRIFWPSSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN4O3S/c1-21-4-5-26(18-27(21)30)34(29(37)24-8-15-33(16-9-24)22(2)35)12-3-11-32-13-6-23(7-14-32)19-31-28(36)25-10-17-38-20-25/h4-5,10,17-18,20,23-24H,3,6-9,11-16,19H2,1-2H3,(H,31,36).
What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(thiophene-3-carbonylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(thiophene-3-carbonylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 559.18 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(thiophene-3-carbonylamino)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 70689576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).