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

C22H29N3O2S — CID 110628701

IUPAC1-benzyl-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1nc(C(CC(C)C)NC(=O)C2CCC(=O)N2Cc2ccccc2)sc1C
InChIInChI=1S/C22H29N3O2S/c1-14(2)12-18(22-23-15(3)16(4)28-22)24-21(27)19-10-11-20(26)25(19)13-17-8-6-5-7-9-17/h5-9,14,18-19H,10-13H2,1-4H3,(H,24,27)
InChIKeyVQJOEQPJAOEJST-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.15
Rot. Bonds7

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

1-benzyl-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 110628701) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-benzyl-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID110628701
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name1-benzyl-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1nc(C(CC(C)C)NC(=O)C2CCC(=O)N2Cc2ccccc2)sc1C
InChIInChI=1S/C22H29N3O2S/c1-14(2)12-18(22-23-15(3)16(4)28-22)24-21(27)19-10-11-20(26)25(19)13-17-8-6-5-7-9-17/h5-9,14,18-19H,10-13H2,1-4H3,(H,24,27)
InChIKeyVQJOEQPJAOEJST-UHFFFAOYSA-N
XLogP4.15
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-benzyl-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-5-oxopyrrolidine-2-carboxamide (CID 110628701) is 1-benzyl-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-5-oxopyrrolidine-2-carboxamide is Cc1nc(C(CC(C)C)NC(=O)C2CCC(=O)N2Cc2ccccc2)sc1C.
What is the InChIKey of 1-benzyl-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is VQJOEQPJAOEJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-14(2)12-18(22-23-15(3)16(4)28-22)24-21(27)19-10-11-20(26)25(19)13-17-8-6-5-7-9-17/h5-9,14,18-19H,10-13H2,1-4H3,(H,24,27).
What are the key properties of 1-benzyl-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-5-oxopyrrolidine-2-carboxamide?
1-benzyl-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 110628701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).