N-[4-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ylsulfanyl)phenyl]acetamide

C15H20N2OS — CID 142919535

IUPACN-[4-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ylsulfanyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(SN2CCC3CCCC32)cc1
InChIInChI=1S/C15H20N2OS/c1-11(18)16-13-5-7-14(8-6-13)19-17-10-9-12-3-2-4-15(12)17/h5-8,12,15H,2-4,9-10H2,1H3,(H,16,18)
InChIKeyQGNPMJYWJAVNMY-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.53
Rot. Bonds3

About N-[4-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ylsulfanyl)phenyl]acetamide

N-[4-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ylsulfanyl)phenyl]acetamide (PubChem CID 142919535) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is N-[4-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ylsulfanyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ylsulfanyl)phenyl]acetamide
PubChem CID142919535
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC NameN-[4-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ylsulfanyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(SN2CCC3CCCC32)cc1
InChIInChI=1S/C15H20N2OS/c1-11(18)16-13-5-7-14(8-6-13)19-17-10-9-12-3-2-4-15(12)17/h5-8,12,15H,2-4,9-10H2,1H3,(H,16,18)
InChIKeyQGNPMJYWJAVNMY-UHFFFAOYSA-N
XLogP3.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 60713577
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CID 11926480
N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 11926481
N-[4-(2-cyclohexyl-2-oxoethyl)sulfanylphenyl]acetamide
CID 47138243
N-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 8819417
N-[4-(pyrrolidin-2-ylmethylsulfanyl)phenyl]acetamide
CID 82297605
N-[4-(2-aminocyclohexyl)sulfanylphenyl]acetamide
CID 64648961
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CID 65319992
N-[4-(cyclooctanecarbonyl)phenyl]acetamide
CID 65018343
N-[4-(4-hydroxypiperidin-1-yl)phenyl]acetamide
CID 57253854
1-acetyl-N-(4-cyclopentylsulfanylphenyl)piperidine-4-carboxamide
CID 37400587
acetylene;N-(4-cyclopropylsulfanylphenyl)acetamide;pyrrolidine
CID 143596211

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ylsulfanyl)phenyl]acetamide?
The IUPAC name of N-[4-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ylsulfanyl)phenyl]acetamide (CID 142919535) is N-[4-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ylsulfanyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ylsulfanyl)phenyl]acetamide?
The canonical SMILES for N-[4-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ylsulfanyl)phenyl]acetamide is CC(=O)Nc1ccc(SN2CCC3CCCC32)cc1.
What is the InChIKey of N-[4-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ylsulfanyl)phenyl]acetamide?
The InChIKey is QGNPMJYWJAVNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-11(18)16-13-5-7-14(8-6-13)19-17-10-9-12-3-2-4-15(12)17/h5-8,12,15H,2-4,9-10H2,1H3,(H,16,18).
What are the key properties of N-[4-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ylsulfanyl)phenyl]acetamide?
N-[4-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ylsulfanyl)phenyl]acetamide has a molecular weight of 276.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-ylsulfanyl)phenyl]acetamide is sourced from PubChem (CID 142919535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).