3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide

C21H23ClN4O3S — CID 135187041

IUPAC3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide
SMILESNC(=O)N1CCCC(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCC3)C1
InChIInChI=1S/C21H23ClN4O3S/c22-13-6-8-14(9-7-13)24-19(28)17-15-4-1-5-16(15)30-20(17)25-18(27)12-3-2-10-26(11-12)21(23)29/h6-9,12H,1-5,10-11H2,(H2,23,29)(H,24,28)(H,25,27)
InChIKeyXSPPDEVDAWDKRR-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.87
Rot. Bonds4

About 3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide

3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide (PubChem CID 135187041) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide
PubChem CID135187041
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide
SMILESNC(=O)N1CCCC(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCC3)C1
InChIInChI=1S/C21H23ClN4O3S/c22-13-6-8-14(9-7-13)24-19(28)17-15-4-1-5-16(15)30-20(17)25-18(27)12-3-2-10-26(11-12)21(23)29/h6-9,12H,1-5,10-11H2,(H2,23,29)(H,24,28)(H,25,27)
InChIKeyXSPPDEVDAWDKRR-UHFFFAOYSA-N
XLogP3.87
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2-[[2-(hydroxymethyl)cyclohexanecarbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 135187046
N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-4-sulfamoylmorpholine-2-carboxamide
CID 135200385
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 55461843
4-[(1-carbamoylpiperidine-3-carbonyl)amino]benzoic acid
CID 43170125
3-[[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylic acid
CID 135200376
methyl 2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16861652
N-(4-chlorophenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 87627141
(3R)-3-N-(4-chlorophenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9073266
(3S)-3-N-[2-(4-chlorophenyl)ethyl]piperidine-1,3-dicarboxamide
CID 9081950
N-(4-chlorophenyl)-5-[3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50788250
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16862884
2-[(4-chlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 827845

Frequently Asked Questions

What is the IUPAC name of 3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide?
The IUPAC name of 3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide (CID 135187041) is 3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide?
The canonical SMILES for 3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide is NC(=O)N1CCCC(C(=O)Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCC3)C1.
What is the InChIKey of 3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide?
The InChIKey is XSPPDEVDAWDKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c22-13-6-8-14(9-7-13)24-19(28)17-15-4-1-5-16(15)30-20(17)25-18(27)12-3-2-10-26(11-12)21(23)29/h6-9,12H,1-5,10-11H2,(H2,23,29)(H,24,28)(H,25,27).
What are the key properties of 3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide?
3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide has a molecular weight of 446.96 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-[(4-chlorophenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 135187041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).