(2S)-N-(2,4-dimethylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

C22H23N3OS — CID 154636957

IUPAC(2S)-N-(2,4-dimethylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@H]2c2ncc(-c3ccccc3)s2)c(C)c1
InChIInChI=1S/C22H23N3OS/c1-15-10-11-18(16(2)13-15)24-22(26)25-12-6-9-19(25)21-23-14-20(27-21)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14,19H,6,9,12H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyYDTNEQWNDLQCGT-IBGZPJMESA-N
MW377.51 g/mol
LogP5.80
Rot. Bonds3

About (2S)-N-(2,4-dimethylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

(2S)-N-(2,4-dimethylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide (PubChem CID 154636957) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is (2S)-N-(2,4-dimethylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2,4-dimethylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
PubChem CID154636957
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name(2S)-N-(2,4-dimethylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC[C@H]2c2ncc(-c3ccccc3)s2)c(C)c1
InChIInChI=1S/C22H23N3OS/c1-15-10-11-18(16(2)13-15)24-22(26)25-12-6-9-19(25)21-23-14-20(27-21)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14,19H,6,9,12H2,1-2H3,(H,24,26)/t19-/m0/s1
InChIKeyYDTNEQWNDLQCGT-IBGZPJMESA-N
XLogP5.80
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,4-dimethylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(2,4-dimethylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide (CID 154636957) is (2S)-N-(2,4-dimethylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(2,4-dimethylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(2,4-dimethylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC[C@H]2c2ncc(-c3ccccc3)s2)c(C)c1.
What is the InChIKey of (2S)-N-(2,4-dimethylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is YDTNEQWNDLQCGT-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3OS/c1-15-10-11-18(16(2)13-15)24-22(26)25-12-6-9-19(25)21-23-14-20(27-21)17-7-4-3-5-8-17/h3-5,7-8,10-11,13-14,19H,6,9,12H2,1-2H3,(H,24,26)/t19-/m0/s1.
What are the key properties of (2S)-N-(2,4-dimethylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
(2S)-N-(2,4-dimethylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,4-dimethylphenyl)-2-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 154636957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).