(2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

C18H28N2O2S — CID 96563528

IUPAC(2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCCCCCC[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C18H28N2O2S/c1-3-4-5-6-9-14(2)19-17(21)15-10-7-12-20(15)18(22)16-11-8-13-23-16/h8,11,13-15H,3-7,9-10,12H2,1-2H3,(H,19,21)/t14-,15+/m1/s1
InChIKeyPQULOJOICUKPPA-CABCVRRESA-N
MW336.50 g/mol
LogP3.83
Rot. Bonds8

About (2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 96563528) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is (2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID96563528
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name(2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCCCCCC[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)c1cccs1
InChIInChI=1S/C18H28N2O2S/c1-3-4-5-6-9-14(2)19-17(21)15-10-7-12-20(15)18(22)16-11-8-13-23-16/h8,11,13-15H,3-7,9-10,12H2,1-2H3,(H,19,21)/t14-,15+/m1/s1
InChIKeyPQULOJOICUKPPA-CABCVRRESA-N
XLogP3.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-heptan-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 78768339
N-(1-aminohexan-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 119668412
N-decan-2-yl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 166843631
2-[[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119224134
(2R)-4-methyl-2-[[(2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119364822
N-[1-(4-bromophenyl)propan-2-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 112827070
2-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]propanoic acid
CID 119348963
(2S)-N-[(2S)-1-hydroxybutan-2-yl]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 97185302
(2S)-N-[(2S)-1-(3-methylphenoxy)propan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 94473764
N-(4-methylpentyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78853291
N-(3-aminobutyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119499235
N-(1-naphthalen-1-ylethyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 47004895

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide (CID 96563528) is (2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is CCCCCC[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)c1cccs1.
What is the InChIKey of (2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is PQULOJOICUKPPA-CABCVRRESA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-3-4-5-6-9-14(2)19-17(21)15-10-7-12-20(15)18(22)16-11-8-13-23-16/h8,11,13-15H,3-7,9-10,12H2,1-2H3,(H,19,21)/t14-,15+/m1/s1.
What are the key properties of (2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 336.50 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-octan-2-yl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 96563528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).