1-[(2S)-1-(5-aminosulfanylpyridine-2-carbonyl)pyrrolidin-2-yl]propan-1-one

C13H17N3O2S — CID 168983026

IUPAC1-[(2S)-1-(5-aminosulfanylpyridine-2-carbonyl)pyrrolidin-2-yl]propan-1-one
SMILESCCC(=O)[C@@H]1CCCN1C(=O)c1ccc(SN)cn1
InChIInChI=1S/C13H17N3O2S/c1-2-12(17)11-4-3-7-16(11)13(18)10-6-5-9(19-14)8-15-10/h5-6,8,11H,2-4,7,14H2,1H3/t11-/m0/s1
InChIKeyCKDTVKYGOWNRTL-NSHDSACASA-N
MW279.36 g/mol
LogP1.63
Rot. Bonds4

About 1-[(2S)-1-(5-aminosulfanylpyridine-2-carbonyl)pyrrolidin-2-yl]propan-1-one

1-[(2S)-1-(5-aminosulfanylpyridine-2-carbonyl)pyrrolidin-2-yl]propan-1-one (PubChem CID 168983026) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[(2S)-1-(5-aminosulfanylpyridine-2-carbonyl)pyrrolidin-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-1-(5-aminosulfanylpyridine-2-carbonyl)pyrrolidin-2-yl]propan-1-one
PubChem CID168983026
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC Name1-[(2S)-1-(5-aminosulfanylpyridine-2-carbonyl)pyrrolidin-2-yl]propan-1-one
SMILESCCC(=O)[C@@H]1CCCN1C(=O)c1ccc(SN)cn1
InChIInChI=1S/C13H17N3O2S/c1-2-12(17)11-4-3-7-16(11)13(18)10-6-5-9(19-14)8-15-10/h5-6,8,11H,2-4,7,14H2,1H3/t11-/m0/s1
InChIKeyCKDTVKYGOWNRTL-NSHDSACASA-N
XLogP1.63
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxylate
CID 55005584
1-(5-carbamoylpyridine-2-carbonyl)piperidine-2-carboxylic acid
CID 119137717
1-(5-bromopyridine-2-carbonyl)-N-methylpyrrolidine-2-carboxamide
CID 62953067
tert-butyl (2R)-1-(5-chloropyridine-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998555
(2S)-1-(6-carbamoylpyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 125147875
1-[1-(1H-pyrrole-3-carbonyl)piperidin-2-yl]propan-1-one
CID 91649026
N'-hydroxy-6-(2-methylpyrrolidine-1-carbonyl)pyridine-3-carboximidamide
CID 77005324
[2-(hydroxymethyl)piperidin-1-yl]-[5-(propylamino)-2-pyridinyl]methanone
CID 104640890
1-[1-(pyridine-2-carbonyl)pyrrolidin-2-yl]ethanone
CID 168983000
[6-[(2S)-2-methylpiperidine-1-carbonyl]-3-pyridinyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 1222984
6-(2,3-dimethylpiperidine-1-carbonyl)pyridine-3-carbothioamide
CID 63748326
methyl 1-(5-bromopyridine-2-carbonyl)piperidine-2-carboxylate
CID 55152128

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(5-aminosulfanylpyridine-2-carbonyl)pyrrolidin-2-yl]propan-1-one?
The IUPAC name of 1-[(2S)-1-(5-aminosulfanylpyridine-2-carbonyl)pyrrolidin-2-yl]propan-1-one (CID 168983026) is 1-[(2S)-1-(5-aminosulfanylpyridine-2-carbonyl)pyrrolidin-2-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-1-(5-aminosulfanylpyridine-2-carbonyl)pyrrolidin-2-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-1-(5-aminosulfanylpyridine-2-carbonyl)pyrrolidin-2-yl]propan-1-one is CCC(=O)[C@@H]1CCCN1C(=O)c1ccc(SN)cn1.
What is the InChIKey of 1-[(2S)-1-(5-aminosulfanylpyridine-2-carbonyl)pyrrolidin-2-yl]propan-1-one?
The InChIKey is CKDTVKYGOWNRTL-NSHDSACASA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-2-12(17)11-4-3-7-16(11)13(18)10-6-5-9(19-14)8-15-10/h5-6,8,11H,2-4,7,14H2,1H3/t11-/m0/s1.
What are the key properties of 1-[(2S)-1-(5-aminosulfanylpyridine-2-carbonyl)pyrrolidin-2-yl]propan-1-one?
1-[(2S)-1-(5-aminosulfanylpyridine-2-carbonyl)pyrrolidin-2-yl]propan-1-one has a molecular weight of 279.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(5-aminosulfanylpyridine-2-carbonyl)pyrrolidin-2-yl]propan-1-one is sourced from PubChem (CID 168983026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).