N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

C21H24N4O3S — CID 123596554

IUPACN-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C2CCC(=O)N2)cc1
InChIInChI=1S/C21H24N4O3S/c1-13-19(29-12-23-13)15-6-4-14(5-7-15)11-22-20(27)17-3-2-10-25(17)21(28)16-8-9-18(26)24-16/h4-7,12,16-17H,2-3,8-11H2,1H3,(H,22,27)(H,24,26)
InChIKeyVNEGVVNFYIISQE-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.00
Rot. Bonds5

About N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 123596554) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
PubChem CID123596554
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C2CCC(=O)N2)cc1
InChIInChI=1S/C21H24N4O3S/c1-13-19(29-12-23-13)15-6-4-14(5-7-15)11-22-20(27)17-3-2-10-25(17)21(28)16-8-9-18(26)24-16/h4-7,12,16-17H,2-3,8-11H2,1H3,(H,22,27)(H,24,26)
InChIKeyVNEGVVNFYIISQE-UHFFFAOYSA-N
XLogP2.00
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-aminoacetyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 177181720
1-(2,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 176987930
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 142390530
1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane
CID 170703708
tert-butyl N-[1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123579625
1-(2-formamidoacetyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146519093
(2S)-1-(2-cyclopentylpropanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146358234
(2S)-1-[(3S)-4-(2-methoxyacetyl)morpholine-3-carbonyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 138612089
1-[3-methyl-2-(2-methyl-1H-imidazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 156720322
1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142385872
1-[3-methyl-2-(5-methyl-1H-imidazol-2-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142364815
(2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium
CID 170703865

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide (CID 123596554) is N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)C2CCC(=O)N2)cc1.
What is the InChIKey of N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is VNEGVVNFYIISQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-13-19(29-12-23-13)15-6-4-14(5-7-15)11-22-20(27)17-3-2-10-25(17)21(28)16-8-9-18(26)24-16/h4-7,12,16-17H,2-3,8-11H2,1H3,(H,22,27)(H,24,26).
What are the key properties of N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide?
N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123596554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).