5-oxo-1-prop-2-enyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrrolidine-3-carboxamide

C18H29N3O2S — CID 131912773

IUPAC5-oxo-1-prop-2-enyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrrolidine-3-carboxamide
SMILESC=CCN1CC(C(=O)NC2CCN(C3CCSCC3)CC2)CC1=O
InChIInChI=1S/C18H29N3O2S/c1-2-7-21-13-14(12-17(21)22)18(23)19-15-3-8-20(9-4-15)16-5-10-24-11-6-16/h2,14-16H,1,3-13H2,(H,19,23)
InChIKeyMSHVAVLJKMLJKP-UHFFFAOYSA-N
MW351.52 g/mol
LogP1.50
Rot. Bonds5

About 5-oxo-1-prop-2-enyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrrolidine-3-carboxamide

5-oxo-1-prop-2-enyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrrolidine-3-carboxamide (PubChem CID 131912773) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 5-oxo-1-prop-2-enyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name5-oxo-1-prop-2-enyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrrolidine-3-carboxamide
PubChem CID131912773
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name5-oxo-1-prop-2-enyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrrolidine-3-carboxamide
SMILESC=CCN1CC(C(=O)NC2CCN(C3CCSCC3)CC2)CC1=O
InChIInChI=1S/C18H29N3O2S/c1-2-7-21-13-14(12-17(21)22)18(23)19-15-3-8-20(9-4-15)16-5-10-24-11-6-16/h2,14-16H,1,3-13H2,(H,19,23)
InChIKeyMSHVAVLJKMLJKP-UHFFFAOYSA-N
XLogP1.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

formic acid;2-[4-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]piperidin-1-yl]acetic acid
CID 154912573
(3R)-5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl chloride
CID 94075728
(3R)-5-oxo-N-[(1S,6S,7R,8S)-8-phenyl-7-bicyclo[4.2.0]octanyl]-1-prop-2-enylpyrrolidine-3-carboxamide
CID 92548302
(3R)-N-[1-[[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]methyl]piperidin-4-yl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 95850259
2-oxo-1-prop-2-enylpiperidine-4-carboxylic acid
CID 83636339
4-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 60809527
N-(1-cyclopropylpiperidin-4-yl)cyclopentanecarboxamide
CID 110750777
4-(2-ethylpiperidine-1-carbonyl)-1-prop-2-enylpyrrolidin-2-one
CID 113181988
(3R)-N-cyclohexyl-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 40515594
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 131903203
N-(1-cyclopropylpiperidin-4-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46557750
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-5-oxo-1-prop-2-enylpyrrolidine-3-carboxamide
CID 95131890

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-prop-2-enyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 5-oxo-1-prop-2-enyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrrolidine-3-carboxamide (CID 131912773) is 5-oxo-1-prop-2-enyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 5-oxo-1-prop-2-enyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 5-oxo-1-prop-2-enyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrrolidine-3-carboxamide is C=CCN1CC(C(=O)NC2CCN(C3CCSCC3)CC2)CC1=O.
What is the InChIKey of 5-oxo-1-prop-2-enyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is MSHVAVLJKMLJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-2-7-21-13-14(12-17(21)22)18(23)19-15-3-8-20(9-4-15)16-5-10-24-11-6-16/h2,14-16H,1,3-13H2,(H,19,23).
What are the key properties of 5-oxo-1-prop-2-enyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrrolidine-3-carboxamide?
5-oxo-1-prop-2-enyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 351.52 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-prop-2-enyl-N-[1-(thian-4-yl)piperidin-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 131912773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).