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

C16H19N3O2S — CID 117082113

IUPACN-benzyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CCCC2CO)s1
InChIInChI=1S/C16H19N3O2S/c20-11-13-7-4-8-19(13)16-18-10-14(22-16)15(21)17-9-12-5-2-1-3-6-12/h1-3,5-6,10,13,20H,4,7-9,11H2,(H,17,21)
InChIKeyHATAGLUTLMJUPL-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.03
Rot. Bonds5

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

N-benzyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 117082113) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-benzyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID117082113
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-benzyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CCCC2CO)s1
InChIInChI=1S/C16H19N3O2S/c20-11-13-7-4-8-19(13)16-18-10-14(22-16)15(21)17-9-12-5-2-1-3-6-12/h1-3,5-6,10,13,20H,4,7-9,11H2,(H,17,21)
InChIKeyHATAGLUTLMJUPL-UHFFFAOYSA-N
XLogP2.03
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-thiazole-5-carboxamide
CID 117091607
[2-[2-(hydroxymethyl)piperidin-1-yl]-1,3-thiazol-5-yl]-(3-methylsulfonylphenyl)methanone
CID 146616891
[1-(5-amino-1,3-thiazol-2-yl)piperidin-2-yl]methanol
CID 102767808
6-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-2-carboxamide
CID 117088422
N-benzyl-5-(2-ethylpiperidin-1-yl)pyridine-3-carboxamide
CID 109231683
[(2S)-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-2-yl]methanol
CID 133371791
2-amino-N-[2-(1-benzylpiperidin-2-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 131894060
(2R)-N-benzyl-1-(6-ethyl-[1,3]thiazolo[4,5-b]pyrazin-2-yl)pyrrolidine-2-carboxamide
CID 139355638
N-ethyl-4-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-2-carboxamide
CID 61409376
2-(4-benzylpiperazin-1-yl)-N-hydroxy-1,3-thiazole-5-carboxamide
CID 11631108
N-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 99609425
N-benzyl-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide
CID 117084347

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-benzyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide (CID 117082113) is N-benzyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-benzyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide is O=C(NCc1ccccc1)c1cnc(N2CCCC2CO)s1.
What is the InChIKey of N-benzyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is HATAGLUTLMJUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-11-13-7-4-8-19(13)16-18-10-14(22-16)15(21)17-9-12-5-2-1-3-6-12/h1-3,5-6,10,13,20H,4,7-9,11H2,(H,17,21).
What are the key properties of N-benzyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide?
N-benzyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 117082113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).