(2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide

C24H22N4O2S — CID 146448811

IUPAC(2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide
SMILESC=CC(=O)Nc1ccc(-c2cccc([C@H](C)C(=O)Nc3ncc(CC)s3)c2)cc1C#N
InChIInChI=1S/C24H22N4O2S/c1-4-20-14-26-24(31-20)28-23(30)15(3)16-7-6-8-17(11-16)18-9-10-21(19(12-18)13-25)27-22(29)5-2/h5-12,14-15H,2,4H2,1,3H3,(H,27,29)(H,26,28,30)/t15-/m0/s1
InChIKeyPLSQFUZNBFYSNP-HNNXBMFYSA-N
MW430.53 g/mol
LogP5.11
Rot. Bonds7

About (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide

(2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide (PubChem CID 146448811) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide
PubChem CID146448811
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC Name(2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide
SMILESC=CC(=O)Nc1ccc(-c2cccc([C@H](C)C(=O)Nc3ncc(CC)s3)c2)cc1C#N
InChIInChI=1S/C24H22N4O2S/c1-4-20-14-26-24(31-20)28-23(30)15(3)16-7-6-8-17(11-16)18-9-10-21(19(12-18)13-25)27-22(29)5-2/h5-12,14-15H,2,4H2,1,3H3,(H,27,29)(H,26,28,30)/t15-/m0/s1
InChIKeyPLSQFUZNBFYSNP-HNNXBMFYSA-N
XLogP5.11
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide (CID 146448811) is (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide is C=CC(=O)Nc1ccc(-c2cccc([C@H](C)C(=O)Nc3ncc(CC)s3)c2)cc1C#N.
What is the InChIKey of (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is PLSQFUZNBFYSNP-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-4-20-14-26-24(31-20)28-23(30)15(3)16-7-6-8-17(11-16)18-9-10-21(19(12-18)13-25)27-22(29)5-2/h5-12,14-15H,2,4H2,1,3H3,(H,27,29)(H,26,28,30)/t15-/m0/s1.
What are the key properties of (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide?
(2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 430.53 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[3-cyano-4-(prop-2-enoylamino)phenyl]phenyl]-N-(5-ethyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 146448811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).