(2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide

C25H27N3O2S — CID 50831663

IUPAC(2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N2CCC[C@@H]2C(=O)NCCc2csc(-c3ccccc3)n2)cc1C
InChIInChI=1S/C25H27N3O2S/c1-17-10-11-20(15-18(17)2)25(30)28-14-6-9-22(28)23(29)26-13-12-21-16-31-24(27-21)19-7-4-3-5-8-19/h3-5,7-8,10-11,15-16,22H,6,9,12-14H2,1-2H3,(H,26,29)/t22-/m1/s1
InChIKeyYUHFMSFVCYGNFU-JOCHJYFZSA-N
MW433.58 g/mol
LogP4.39
Rot. Bonds6

About (2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide

(2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 50831663) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is (2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID50831663
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name(2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N2CCC[C@@H]2C(=O)NCCc2csc(-c3ccccc3)n2)cc1C
InChIInChI=1S/C25H27N3O2S/c1-17-10-11-20(15-18(17)2)25(30)28-14-6-9-22(28)23(29)26-13-12-21-16-31-24(27-21)19-7-4-3-5-8-19/h3-5,7-8,10-11,15-16,22H,6,9,12-14H2,1-2H3,(H,26,29)/t22-/m1/s1
InChIKeyYUHFMSFVCYGNFU-JOCHJYFZSA-N
XLogP4.39
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(3-phenylpropanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 50831558
1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 75554507
1-[2-(4-chlorophenyl)acetyl]-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 75554503
1-(benzenesulfonyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 75554371
3-(2-methylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 75554388
(2R)-1-(3-chlorophenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 50831240
3,4-dimethyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287435
1-(4-ethoxyphenyl)sulfonyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 75554424
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]piperidine-4-carboxamide
CID 119266960
(4S)-3-(3-cyclopentylpropanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-1,3-thiazolidine-4-carboxamide
CID 50831160
(2R)-1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide
CID 97145298
1-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carboxamide
CID 72916172

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide (CID 50831663) is (2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide is Cc1ccc(C(=O)N2CCC[C@@H]2C(=O)NCCc2csc(-c3ccccc3)n2)cc1C.
What is the InChIKey of (2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is YUHFMSFVCYGNFU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-17-10-11-20(15-18(17)2)25(30)28-14-6-9-22(28)23(29)26-13-12-21-16-31-24(27-21)19-7-4-3-5-8-19/h3-5,7-8,10-11,15-16,22H,6,9,12-14H2,1-2H3,(H,26,29)/t22-/m1/s1.
What are the key properties of (2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
(2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dimethylbenzoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50831663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).