2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propanamide

C25H19N3O3S — CID 146190023

IUPAC2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESN#CC(Cc1ccc(O)c(O)c1)C(=O)Nc1nc(-c2cccc(-c3ccccc3)c2)cs1
InChIInChI=1S/C25H19N3O3S/c26-14-20(11-16-9-10-22(29)23(30)12-16)24(31)28-25-27-21(15-32-25)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-10,12-13,15,20,29-30H,11H2,(H,27,28,31)
InChIKeyQHZAGDHTPMPTOP-UHFFFAOYSA-N
MW441.51 g/mol
LogP5.21
Rot. Bonds6

About 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propanamide

2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 146190023) has the molecular formula C25H19N3O3S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propanamide
PubChem CID146190023
Molecular FormulaC25H19N3O3S
Molecular Weight441.51 g/mol
Exact Mass441.11
IUPAC Name2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propanamide
SMILESN#CC(Cc1ccc(O)c(O)c1)C(=O)Nc1nc(-c2cccc(-c3ccccc3)c2)cs1
InChIInChI=1S/C25H19N3O3S/c26-14-20(11-16-9-10-22(29)23(30)12-16)24(31)28-25-27-21(15-32-25)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-10,12-13,15,20,29-30H,11H2,(H,27,28,31)
InChIKeyQHZAGDHTPMPTOP-UHFFFAOYSA-N
XLogP5.21
TPSA106.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.51
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(2-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 146190069
2-cyano-3-(3,4-dihydroxyphenyl)-N-[5-(4-methylphenyl)-4-phenyl-1,3-thiazol-2-yl]propanamide
CID 146189984
2-cyano-N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 5100614
[4,4-dimethyl-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]pentan-2-yl]carbamic acid
CID 155026568
2-amino-4-methyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 155026660
(2S)-2-amino-4-methyl-N-[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 154668589
3-benzyl-4-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 75181330
2-methyl-3-(methylamino)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 119670232
2-amino-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
CID 139386677
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
[4-(dimethylamino)-1-oxo-1-[[4-(3-pyridin-4-ylphenyl)-1,3-thiazol-2-yl]amino]butan-2-yl] carbamate
CID 175364935
3-cyano-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 7948158

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propanamide (CID 146190023) is 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propanamide is N#CC(Cc1ccc(O)c(O)c1)C(=O)Nc1nc(-c2cccc(-c3ccccc3)c2)cs1.
What is the InChIKey of 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is QHZAGDHTPMPTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O3S/c26-14-20(11-16-9-10-22(29)23(30)12-16)24(31)28-25-27-21(15-32-25)19-8-4-7-18(13-19)17-5-2-1-3-6-17/h1-10,12-13,15,20,29-30H,11H2,(H,27,28,31).
What are the key properties of 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propanamide?
2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 441.51 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3,4-dihydroxyphenyl)-N-[4-(3-phenylphenyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 146190023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).