N-[(1S)-2-[(3R,3aS,6aS)-3-chloro-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-5-methylthiophene-2-carboxamide

C21H27ClN2O3S — CID 162120611

IUPACN-[(1S)-2-[(3R,3aS,6aS)-3-chloro-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)N2C[C@H](Cl)[C@H]3CCC(=O)[C@H]32)C2CCCCC2)s1
InChIInChI=1S/C21H27ClN2O3S/c1-12-7-10-17(28-12)20(26)23-18(13-5-3-2-4-6-13)21(27)24-11-15(22)14-8-9-16(25)19(14)24/h7,10,13-15,18-19H,2-6,8-9,11H2,1H3,(H,23,26)/t14-,15+,18+,19+/m1/s1
InChIKeyCTUFLCBSUIKYIM-PDWMJMLSSA-N
MW422.98 g/mol
LogP3.53
Rot. Bonds4

About N-[(1S)-2-[(3R,3aS,6aS)-3-chloro-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-5-methylthiophene-2-carboxamide

N-[(1S)-2-[(3R,3aS,6aS)-3-chloro-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-5-methylthiophene-2-carboxamide (PubChem CID 162120611) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is N-[(1S)-2-[(3R,3aS,6aS)-3-chloro-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[(3R,3aS,6aS)-3-chloro-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-5-methylthiophene-2-carboxamide
PubChem CID162120611
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC NameN-[(1S)-2-[(3R,3aS,6aS)-3-chloro-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)N[C@H](C(=O)N2C[C@H](Cl)[C@H]3CCC(=O)[C@H]32)C2CCCCC2)s1
InChIInChI=1S/C21H27ClN2O3S/c1-12-7-10-17(28-12)20(26)23-18(13-5-3-2-4-6-13)21(27)24-11-15(22)14-8-9-16(25)19(14)24/h7,10,13-15,18-19H,2-6,8-9,11H2,1H3,(H,23,26)/t14-,15+,18+,19+/m1/s1
InChIKeyCTUFLCBSUIKYIM-PDWMJMLSSA-N
XLogP3.53
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(1S)-2-[(3R,3aS,6aS)-3-chloro-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-5-methylthiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(3R,3aS,6aS)-3-chloro-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[(1S)-2-[(3R,3aS,6aS)-3-chloro-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-5-methylthiophene-2-carboxamide (CID 162120611) is N-[(1S)-2-[(3R,3aS,6aS)-3-chloro-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-[(3R,3aS,6aS)-3-chloro-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-2-[(3R,3aS,6aS)-3-chloro-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)N[C@H](C(=O)N2C[C@H](Cl)[C@H]3CCC(=O)[C@H]32)C2CCCCC2)s1.
What is the InChIKey of N-[(1S)-2-[(3R,3aS,6aS)-3-chloro-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-5-methylthiophene-2-carboxamide?
The InChIKey is CTUFLCBSUIKYIM-PDWMJMLSSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-12-7-10-17(28-12)20(26)23-18(13-5-3-2-4-6-13)21(27)24-11-15(22)14-8-9-16(25)19(14)24/h7,10,13-15,18-19H,2-6,8-9,11H2,1H3,(H,23,26)/t14-,15+,18+,19+/m1/s1.
What are the key properties of N-[(1S)-2-[(3R,3aS,6aS)-3-chloro-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-5-methylthiophene-2-carboxamide?
N-[(1S)-2-[(3R,3aS,6aS)-3-chloro-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-5-methylthiophene-2-carboxamide has a molecular weight of 422.98 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(3R,3aS,6aS)-3-chloro-6-oxo-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 162120611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).