2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide

C16H24N4O3S — CID 117080345

IUPAC2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1cnc(N2CCCC2CO)s1
InChIInChI=1S/C16H24N4O3S/c21-11-12-4-1-9-20(12)16-18-10-13(24-16)15(23)17-6-3-8-19-7-2-5-14(19)22/h10,12,21H,1-9,11H2,(H,17,23)
InChIKeyOVKJWGDQAMAWLU-UHFFFAOYSA-N
MW352.46 g/mol
LogP0.85
Rot. Bonds7

About 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide

2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide (PubChem CID 117080345) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
PubChem CID117080345
Molecular FormulaC16H24N4O3S
Molecular Weight352.46 g/mol
Exact Mass352.16
IUPAC Name2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCCCN1CCCC1=O)c1cnc(N2CCCC2CO)s1
InChIInChI=1S/C16H24N4O3S/c21-11-12-4-1-9-20(12)16-18-10-13(24-16)15(23)17-6-3-8-19-7-2-5-14(19)22/h10,12,21H,1-9,11H2,(H,17,23)
InChIKeyOVKJWGDQAMAWLU-UHFFFAOYSA-N
XLogP0.85
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3S)-3-aminopyrrolidin-1-yl]-1,3-thiazol-5-yl]-(8-oxa-2-azaspiro[4.5]decan-2-yl)methanone
CID 178314538
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-1,3-thiazol-5-yl]methanone
CID 178319516
N-cyclopropyl-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-thiazole-5-carboxamide
CID 117089736
N-cyclopropyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide
CID 117078900
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-propyl-1,3-thiazole-5-carboxamide
CID 117080991
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-5-carboxamide
CID 117082069
2-[(4-hydroxycyclohexyl)amino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
CID 117083232
2-(4-morpholin-4-ylpiperidin-1-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
CID 117084018
2-[2-(Hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide
CID 117085250
N-[2-[di(propan-2-yl)amino]ethyl]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide
CID 117085367
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-thiazole-5-carboxamide
CID 117090049
N-(2-hydroxyethyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide
CID 117094384

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide (CID 117080345) is 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide is O=C(NCCCN1CCCC1=O)c1cnc(N2CCCC2CO)s1.
What is the InChIKey of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide?
The InChIKey is OVKJWGDQAMAWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S/c21-11-12-4-1-9-20(12)16-18-10-13(24-16)15(23)17-6-3-8-19-7-2-5-14(19)22/h10,12,21H,1-9,11H2,(H,17,23).
What are the key properties of 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide?
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide has a molecular weight of 352.46 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117080345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).