2-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide

C21H24N2O2S2 — CID 96519515

IUPAC2-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide
SMILESO=C(Nc1ccccc1SCc1ccsc1)C(=O)N1CCC[C@H]2CCC[C@@H]21
InChIInChI=1S/C21H24N2O2S2/c24-20(21(25)23-11-4-6-16-5-3-8-18(16)23)22-17-7-1-2-9-19(17)27-14-15-10-12-26-13-15/h1-2,7,9-10,12-13,16,18H,3-6,8,11,14H2,(H,22,24)/t16-,18+/m1/s1
InChIKeyIQKQPURULIHEKS-AEFFLSMTSA-N
MW400.57 g/mol
LogP4.77
Rot. Bonds4

About 2-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide

2-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide (PubChem CID 96519515) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 2-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide
PubChem CID96519515
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC Name2-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide
SMILESO=C(Nc1ccccc1SCc1ccsc1)C(=O)N1CCC[C@H]2CCC[C@@H]21
InChIInChI=1S/C21H24N2O2S2/c24-20(21(25)23-11-4-6-16-5-3-8-18(16)23)22-17-7-1-2-9-19(17)27-14-15-10-12-26-13-15/h1-2,7,9-10,12-13,16,18H,3-6,8,11,14H2,(H,22,24)/t16-,18+/m1/s1
InChIKeyIQKQPURULIHEKS-AEFFLSMTSA-N
XLogP4.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide with MolForge

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]piperidine-3-carboxamide
CID 24514591
1-(4-fluorobenzoyl)-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]piperidine-4-carboxamide
CID 24514557
4-fluoro-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide
CID 26771125
2,4-difluoro-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide
CID 26771142
N-phenyl-1-[2-(thiophen-3-ylmethylsulfanyl)benzoyl]piperidine-3-carboxamide
CID 43035254
2-(4-nitrophenyl)sulfanyl-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide
CID 24514537
2-(4-ethoxyphenyl)-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide
CID 24514543
1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-methoxy-2-phenylethanone
CID 126466991
2-(4-cyanophenoxy)-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide
CID 18275752
3-(difluoromethoxy)-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]benzamide
CID 24514517
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-[2-(thiophen-3-ylmethylsulfanyl)phenyl]methanone
CID 24658604
1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-2-(2-methylphenyl)ethanone
CID 126465227

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide?
The IUPAC name of 2-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide (CID 96519515) is 2-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide?
The canonical SMILES for 2-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide is O=C(Nc1ccccc1SCc1ccsc1)C(=O)N1CCC[C@H]2CCC[C@@H]21.
What is the InChIKey of 2-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide?
The InChIKey is IQKQPURULIHEKS-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c24-20(21(25)23-11-4-6-16-5-3-8-18(16)23)22-17-7-1-2-9-19(17)27-14-15-10-12-26-13-15/h1-2,7,9-10,12-13,16,18H,3-6,8,11,14H2,(H,22,24)/t16-,18+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide?
2-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide has a molecular weight of 400.57 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-2-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 96519515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).