1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one

C30H35N3OS — CID 89352617

IUPAC1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESC=C(Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1)[C@@H]1CCCN1C(=O)CCc1ccccc1
InChIInChI=1S/C30H35N3OS/c1-22(28-13-8-20-33(28)29(34)19-14-23-9-4-2-5-10-23)31-30-32-27(21-35-30)26-17-15-25(16-18-26)24-11-6-3-7-12-24/h2,4-5,9-10,15-18,21,24,28H,1,3,6-8,11-14,19-20H2,(H,31,32)/t28-/m0/s1
InChIKeyZYTLGLLFLJMTBI-NDEPHWFRSA-N
MW485.70 g/mol
LogP7.41
Rot. Bonds8

About 1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one

1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 89352617) has the molecular formula C30H35N3OS and a molecular weight of 485.70 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID89352617
Molecular FormulaC30H35N3OS
Molecular Weight485.70 g/mol
Exact Mass485.25
IUPAC Name1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESC=C(Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1)[C@@H]1CCCN1C(=O)CCc1ccccc1
InChIInChI=1S/C30H35N3OS/c1-22(28-13-8-20-33(28)29(34)19-14-23-9-4-2-5-10-23)31-30-32-27(21-35-30)26-17-15-25(16-18-26)24-11-6-3-7-12-24/h2,4-5,9-10,15-18,21,24,28H,1,3,6-8,11-14,19-20H2,(H,31,32)/t28-/m0/s1
InChIKeyZYTLGLLFLJMTBI-NDEPHWFRSA-N
XLogP7.41
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.70
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 59140919
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 46409351
benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582831
1-butanoyl-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 60546506
3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 840341
N-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2578252
benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582822
1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 84556029
(2R)-1-(3-phenylpropanoyl)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 50831558
1-N-benzyl-2-N-[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
CID 76582843
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 3-phenylpropanoate
CID 23851559
N-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47717847

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 89352617) is 1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is C=C(Nc1nc(-c2ccc(C3CCCCC3)cc2)cs1)[C@@H]1CCCN1C(=O)CCc1ccccc1.
What is the InChIKey of 1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is ZYTLGLLFLJMTBI-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35N3OS/c1-22(28-13-8-20-33(28)29(34)19-14-23-9-4-2-5-10-23)31-30-32-27(21-35-30)26-17-15-25(16-18-26)24-11-6-3-7-12-24/h2,4-5,9-10,15-18,21,24,28H,1,3,6-8,11-14,19-20H2,(H,31,32)/t28-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 485.70 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]amino]ethenyl]pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 89352617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).