(Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide

C24H25N5O2S — CID 108863157

IUPAC(Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCc1ccc2nc(-c3ccc(N/C=C(/C#N)C(=O)NCCN4CCOCC4)cc3)sc2c1
InChIInChI=1S/C24H25N5O2S/c1-17-2-7-21-22(14-17)32-24(28-21)18-3-5-20(6-4-18)27-16-19(15-25)23(30)26-8-9-29-10-12-31-13-11-29/h2-7,14,16,27H,8-13H2,1H3,(H,26,30)/b19-16-
InChIKeyWSBKTVPAKROVDW-MNDPQUGUSA-N
MW447.56 g/mol
LogP3.54
Rot. Bonds7

About (Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide

(Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide (PubChem CID 108863157) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
PubChem CID108863157
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name(Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
SMILESCc1ccc2nc(-c3ccc(N/C=C(/C#N)C(=O)NCCN4CCOCC4)cc3)sc2c1
InChIInChI=1S/C24H25N5O2S/c1-17-2-7-21-22(14-17)32-24(28-21)18-3-5-20(6-4-18)27-16-19(15-25)23(30)26-8-9-29-10-12-31-13-11-29/h2-7,14,16,27H,8-13H2,1H3,(H,26,30)/b19-16-
InChIKeyWSBKTVPAKROVDW-MNDPQUGUSA-N
XLogP3.54
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(2-chloroethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
CID 108854627
(Z)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 108862038
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
CID 108841624
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862997
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enenitrile
CID 108861665
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(4-piperidin-1-ylanilino)prop-2-enamide
CID 108863096
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863132
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108862882
(E)-2-cyano-3-(4-methylphenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 842847
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]prop-2-enamide
CID 108821169
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]morpholine-4-carboxamide
CID 3261830
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]acetamide
CID 55498597

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide (CID 108863157) is (Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide is Cc1ccc2nc(-c3ccc(N/C=C(/C#N)C(=O)NCCN4CCOCC4)cc3)sc2c1.
What is the InChIKey of (Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide?
The InChIKey is WSBKTVPAKROVDW-MNDPQUGUSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-17-2-7-21-22(14-17)32-24(28-21)18-3-5-20(6-4-18)27-16-19(15-25)23(30)26-8-9-29-10-12-31-13-11-29/h2-7,14,16,27H,8-13H2,1H3,(H,26,30)/b19-16-.
What are the key properties of (Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide?
(Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide has a molecular weight of 447.56 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-N-(2-morpholin-4-ylethyl)prop-2-enamide is sourced from PubChem (CID 108863157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).