N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide

C23H23N5O2S — CID 78843723

IUPACN-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1
InChIInChI=1S/C23H23N5O2S/c1-15(2)20(27-22(30)26-18-6-4-3-5-7-18)21(29)28-23-25-14-19(31-23)12-16-8-10-17(13-24)11-9-16/h3-11,14-15,20H,12H2,1-2H3,(H,25,28,29)(H2,26,27,30)
InChIKeyDHGFZJQQEUJYOC-UHFFFAOYSA-N
MW433.54 g/mol
LogP4.39
Rot. Bonds7

About N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide

N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide (PubChem CID 78843723) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide.

Molecular Properties

Compound NameN-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide
PubChem CID78843723
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC NameN-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide
SMILESCC(C)C(NC(=O)Nc1ccccc1)C(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1
InChIInChI=1S/C23H23N5O2S/c1-15(2)20(27-22(30)26-18-6-4-3-5-7-18)21(29)28-23-25-14-19(31-23)12-16-8-10-17(13-24)11-9-16/h3-11,14-15,20H,12H2,1-2H3,(H,25,28,29)(H2,26,27,30)
InChIKeyDHGFZJQQEUJYOC-UHFFFAOYSA-N
XLogP4.39
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide 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

N-[(4-cyanophenyl)methyl]-N,3-dimethyl-2-(phenylcarbamoylamino)butanamide
CID 55586552
N-(5-benzyl-1,3-thiazol-2-yl)-2-(4-cyanoanilino)acetamide
CID 51111804
(2S)-2-amino-N-(5-benzyl-1,3-thiazol-2-yl)-3-methylbutanamide
CID 119270246
(2S,3R)-2-[(4-cyanophenyl)carbamoylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 93100429
(2R)-2-acetamido-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbutanamide
CID 25497837
2-acetamido-3-methyl-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 45479114
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methylbenzamide
CID 86920236
N-[1-[(5-benzyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chloro-4-nitrobenzamide
CID 112767234
2-(2-cyanophenoxy)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 55597894
N-(5-benzyl-1,3-thiazol-2-yl)-2-phenoxypropanamide
CID 2988067
3-methyl-2-(phenylcarbamoylamino)-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 78792498
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-(1-methylpyrazol-4-yl)propanamide
CID 78904432

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The IUPAC name of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide (CID 78843723) is N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide.
What is the SMILES notation for N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The canonical SMILES for N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide is CC(C)C(NC(=O)Nc1ccccc1)C(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1.
What is the InChIKey of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
The InChIKey is DHGFZJQQEUJYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-15(2)20(27-22(30)26-18-6-4-3-5-7-18)21(29)28-23-25-14-19(31-23)12-16-8-10-17(13-24)11-9-16/h3-11,14-15,20H,12H2,1-2H3,(H,25,28,29)(H2,26,27,30).
What are the key properties of N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide?
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide has a molecular weight of 433.54 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide is sourced from PubChem (CID 78843723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).