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-phenyl-1,3-thiazole-2-carboxamide

C25H28ClN3O3S — CID 118477497

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-phenyl-1,3-thiazole-2-carboxamide
SMILESO=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2CCC(=O)[C@H]21)C1CCCCC1)c1ncc(-c2ccccc2)s1
InChIInChI=1S/C25H28ClN3O3S/c26-18-14-29(22-17(18)11-12-19(22)30)25(32)21(16-9-5-2-6-10-16)28-23(31)24-27-13-20(33-24)15-7-3-1-4-8-15/h1,3-4,7-8,13,16-18,21-22H,2,5-6,9-12,14H2,(H,28,31)/t17-,18+,21+,22+/m1/s1
InChIKeyGKQNAJLMHVNOGH-KSCDAYEDSA-N
MW486.04 g/mol
LogP4.29
Rot. Bonds5

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-phenyl-1,3-thiazole-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-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 118477497) has the molecular formula C25H28ClN3O3S and a molecular weight of 486.04 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-phenyl-1,3-thiazole-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-phenyl-1,3-thiazole-2-carboxamide
PubChem CID118477497
Molecular FormulaC25H28ClN3O3S
Molecular Weight486.04 g/mol
Exact Mass485.15
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-phenyl-1,3-thiazole-2-carboxamide
SMILESO=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2CCC(=O)[C@H]21)C1CCCCC1)c1ncc(-c2ccccc2)s1
InChIInChI=1S/C25H28ClN3O3S/c26-18-14-29(22-17(18)11-12-19(22)30)25(32)21(16-9-5-2-6-10-16)28-23(31)24-27-13-20(33-24)15-7-3-1-4-8-15/h1,3-4,7-8,13,16-18,21-22H,2,5-6,9-12,14H2,(H,28,31)/t17-,18+,21+,22+/m1/s1
InChIKeyGKQNAJLMHVNOGH-KSCDAYEDSA-N
XLogP4.29
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-phenyl-1,3-thiazole-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-phenyl-1,3-thiazole-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-phenyl-1,3-thiazole-2-carboxamide (CID 118477497) 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-phenyl-1,3-thiazole-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-phenyl-1,3-thiazole-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-phenyl-1,3-thiazole-2-carboxamide is O=C(N[C@H](C(=O)N1C[C@H](Cl)[C@H]2CCC(=O)[C@H]21)C1CCCCC1)c1ncc(-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-phenyl-1,3-thiazole-2-carboxamide?
The InChIKey is GKQNAJLMHVNOGH-KSCDAYEDSA-N. The full InChI is InChI=1S/C25H28ClN3O3S/c26-18-14-29(22-17(18)11-12-19(22)30)25(32)21(16-9-5-2-6-10-16)28-23(31)24-27-13-20(33-24)15-7-3-1-4-8-15/h1,3-4,7-8,13,16-18,21-22H,2,5-6,9-12,14H2,(H,28,31)/t17-,18+,21+,22+/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-phenyl-1,3-thiazole-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-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 486.04 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118477497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).