1-benzyl-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

C16H16ClN3O2S — CID 108768265

IUPAC1-benzyl-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1nc(CCl)cs1)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C16H16ClN3O2S/c17-7-13-10-23-16(18-13)19-15(22)12-6-14(21)20(9-12)8-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,18,19,22)
InChIKeySVGOWVGTVAFZMS-UHFFFAOYSA-N
MW349.84 g/mol
LogP2.87
Rot. Bonds5

About 1-benzyl-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide

1-benzyl-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 108768265) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is 1-benzyl-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID108768265
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name1-benzyl-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1nc(CCl)cs1)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C16H16ClN3O2S/c17-7-13-10-23-16(18-13)19-15(22)12-6-14(21)20(9-12)8-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,18,19,22)
InChIKeySVGOWVGTVAFZMS-UHFFFAOYSA-N
XLogP2.87
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-benzyl-N-(4-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 26362758
ethyl 2-[2-[(1-benzyl-5-oxopyrrolidine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 16602610
1-benzyl-5-oxo-N-[4-(2,4,6-trimethylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 16550193
(3R)-N-(1,3-benzothiazol-2-yl)-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 8882783
1-benzyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2993497
1-benzyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 4883514
1-benzyl-N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 112794446
1-benzyl-N-(6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108763157
(3R)-N-(4-methyl-1,3-thiazol-2-yl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 38825226
(3R)-1-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 2089479
1-benzyl-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 18079780
1-benzyl-N-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 4811389

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 108768265) is 1-benzyl-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is O=C(Nc1nc(CCl)cs1)C1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SVGOWVGTVAFZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c17-7-13-10-23-16(18-13)19-15(22)12-6-14(21)20(9-12)8-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,18,19,22).
What are the key properties of 1-benzyl-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-benzyl-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 349.84 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 108768265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).