1-(3-methylbenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide

C18H21N3O2S — CID 75554173

IUPAC1-(3-methylbenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(C(=O)N2CCCC2C(=O)NCc2csc(C)n2)c1
InChIInChI=1S/C18H21N3O2S/c1-12-5-3-6-14(9-12)18(23)21-8-4-7-16(21)17(22)19-10-15-11-24-13(2)20-15/h3,5-6,9,11,16H,4,7-8,10H2,1-2H3,(H,19,22)
InChIKeyZJHVCJISXNEFJO-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.68
Rot. Bonds4

About 1-(3-methylbenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide

1-(3-methylbenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 75554173) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(3-methylbenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3-methylbenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID75554173
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-(3-methylbenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1cccc(C(=O)N2CCCC2C(=O)NCc2csc(C)n2)c1
InChIInChI=1S/C18H21N3O2S/c1-12-5-3-6-14(9-12)18(23)21-8-4-7-16(21)17(22)19-10-15-11-24-13(2)20-15/h3,5-6,9,11,16H,4,7-8,10H2,1-2H3,(H,19,22)
InChIKeyZJHVCJISXNEFJO-UHFFFAOYSA-N
XLogP2.68
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3-methylbenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide (CID 75554173) is 1-(3-methylbenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3-methylbenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3-methylbenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide is Cc1cccc(C(=O)N2CCCC2C(=O)NCc2csc(C)n2)c1.
What is the InChIKey of 1-(3-methylbenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZJHVCJISXNEFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-12-5-3-6-14(9-12)18(23)21-8-4-7-16(21)17(22)19-10-15-11-24-13(2)20-15/h3,5-6,9,11,16H,4,7-8,10H2,1-2H3,(H,19,22).
What are the key properties of 1-(3-methylbenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide?
1-(3-methylbenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbenzoyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 75554173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).