(4R)-N-[(3-cyanophenyl)methyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide

C18H23N3O2S — CID 95292753

IUPAC(4R)-N-[(3-cyanophenyl)methyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)CC(=O)N1CSC[C@H]1C(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C18H23N3O2S/c1-18(2,3)8-16(22)21-12-24-11-15(21)17(23)20-10-14-6-4-5-13(7-14)9-19/h4-7,15H,8,10-12H2,1-3H3,(H,20,23)/t15-/m0/s1
InChIKeyITBWZKWJVSHOLO-HNNXBMFYSA-N
MW345.47 g/mol
LogP2.51
Rot. Bonds4

About (4R)-N-[(3-cyanophenyl)methyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide

(4R)-N-[(3-cyanophenyl)methyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 95292753) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is (4R)-N-[(3-cyanophenyl)methyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[(3-cyanophenyl)methyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
PubChem CID95292753
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name(4R)-N-[(3-cyanophenyl)methyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)CC(=O)N1CSC[C@H]1C(=O)NCc1cccc(C#N)c1
InChIInChI=1S/C18H23N3O2S/c1-18(2,3)8-16(22)21-12-24-11-15(21)17(23)20-10-14-6-4-5-13(7-14)9-19/h4-7,15H,8,10-12H2,1-3H3,(H,20,23)/t15-/m0/s1
InChIKeyITBWZKWJVSHOLO-HNNXBMFYSA-N
XLogP2.51
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 42749079
(4R)-N-[(3-methoxyphenyl)methyl]-3-pentanoyl-1,3-thiazolidine-4-carboxamide
CID 95737503
(4S)-N-[2-(dimethylamino)-2-oxoethyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 95612592
N-(2-amino-2-ethylbutyl)-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119642899
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
CID 61059964
N-[(3-cyanophenyl)methyl]cyclopentanecarboxamide
CID 47161592
N-[(3-cyanophenyl)methyl]-2-methyl-2-(methylamino)propanamide
CID 62847791
4-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002432
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
(4S)-N-benzyl-3-(2-pyridin-3-ylacetyl)-1,3-thiazolidine-4-carboxamide
CID 97212140
2-amino-N-[(3-cyanophenyl)methyl]-3,3-dimethylbutanamide
CID 76887376
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[(3-cyanophenyl)methyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-[(3-cyanophenyl)methyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide (CID 95292753) is (4R)-N-[(3-cyanophenyl)methyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-[(3-cyanophenyl)methyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-[(3-cyanophenyl)methyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide is CC(C)(C)CC(=O)N1CSC[C@H]1C(=O)NCc1cccc(C#N)c1.
What is the InChIKey of (4R)-N-[(3-cyanophenyl)methyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is ITBWZKWJVSHOLO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-18(2,3)8-16(22)21-12-24-11-15(21)17(23)20-10-14-6-4-5-13(7-14)9-19/h4-7,15H,8,10-12H2,1-3H3,(H,20,23)/t15-/m0/s1.
What are the key properties of (4R)-N-[(3-cyanophenyl)methyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide?
(4R)-N-[(3-cyanophenyl)methyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[(3-cyanophenyl)methyl]-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 95292753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).