(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide

C16H16N4OS — CID 108821507

IUPAC(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\Nc1nc(C)c(C)s1
InChIInChI=1S/C16H16N4OS/c1-10-6-4-5-7-14(10)20-15(21)13(8-17)9-18-16-19-11(2)12(3)22-16/h4-7,9H,1-3H3,(H,18,19)(H,20,21)/b13-9-
InChIKeyQJVIGIQIISJQCL-LCYFTJDESA-N
MW312.40 g/mol
LogP3.53
Rot. Bonds4

About (Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide (PubChem CID 108821507) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is (Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide
PubChem CID108821507
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)/C(C#N)=C\Nc1nc(C)c(C)s1
InChIInChI=1S/C16H16N4OS/c1-10-6-4-5-7-14(10)20-15(21)13(8-17)9-18-16-19-11(2)12(3)22-16/h4-7,9H,1-3H3,(H,18,19)(H,20,21)/b13-9-
InChIKeyQJVIGIQIISJQCL-LCYFTJDESA-N
XLogP3.53
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-N-(2-methylphenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108821488
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108821570
(Z)-N-butan-2-yl-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108834528
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821585
(Z)-2-cyano-N-cyclododecyl-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]prop-2-enamide
CID 108862749
(Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 108821583
(Z)-2-cyano-N-(2-methylphenyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108821467
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108821400
(Z)-2-cyano-3-(3-methoxyanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821409
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385
(Z)-2-cyano-3-[[4-(hydroxymethyl)phenyl]methylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821597

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide (CID 108821507) is (Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)/C(C#N)=C\Nc1nc(C)c(C)s1.
What is the InChIKey of (Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is QJVIGIQIISJQCL-LCYFTJDESA-N. The full InChI is InChI=1S/C16H16N4OS/c1-10-6-4-5-7-14(10)20-15(21)13(8-17)9-18-16-19-11(2)12(3)22-16/h4-7,9H,1-3H3,(H,18,19)(H,20,21)/b13-9-.
What are the key properties of (Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 312.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108821507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).