(Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C23H19N5O3S2 — CID 170918207

IUPAC(Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCc1ccc(Cn2cc(/C=C(/C#N)C(=O)Nc3nc(S(C)(=O)=O)ns3)c3ccccc32)cc1
InChIInChI=1S/C23H19N5O3S2/c1-15-7-9-16(10-8-15)13-28-14-18(19-5-3-4-6-20(19)28)11-17(12-24)21(29)25-22-26-23(27-32-22)33(2,30)31/h3-11,14H,13H2,1-2H3,(H,25,26,27,29)/b17-11-
InChIKeyBJMQBOITWTWEQH-BOPFTXTBSA-N
MW477.57 g/mol
LogP3.80
Rot. Bonds6

About (Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

(Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170918207) has the molecular formula C23H19N5O3S2 and a molecular weight of 477.57 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
PubChem CID170918207
Molecular FormulaC23H19N5O3S2
Molecular Weight477.57 g/mol
Exact Mass477.09
IUPAC Name(Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCc1ccc(Cn2cc(/C=C(/C#N)C(=O)Nc3nc(S(C)(=O)=O)ns3)c3ccccc32)cc1
InChIInChI=1S/C23H19N5O3S2/c1-15-7-9-16(10-8-15)13-28-14-18(19-5-3-4-6-20(19)28)11-17(12-24)21(29)25-22-26-23(27-32-22)33(2,30)31/h3-11,14H,13H2,1-2H3,(H,25,26,27,29)/b17-11-
InChIKeyBJMQBOITWTWEQH-BOPFTXTBSA-N
XLogP3.80
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-cyano-3-[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332021
(Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910780
(Z)-3-[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917939
(E)-N-benzyl-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 6531095
(Z)-2-cyano-N-(3-methoxyphenyl)-3-[1-[(4-methylphenyl)methyl]indol-3-yl]prop-2-enamide
CID 15991170
(E)-2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2722355
ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382435
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 6126968
(E)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]prop-2-enamide
CID 126386716
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 17276328
(E)-2-cyano-3-[1-[(3-methylphenyl)methyl]indol-3-yl]-N-phenylprop-2-enamide
CID 1352689
(E)-2-cyano-3-[1-(cyanomethyl)indol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21212305

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170918207) is (Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is Cc1ccc(Cn2cc(/C=C(/C#N)C(=O)Nc3nc(S(C)(=O)=O)ns3)c3ccccc32)cc1.
What is the InChIKey of (Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The InChIKey is BJMQBOITWTWEQH-BOPFTXTBSA-N. The full InChI is InChI=1S/C23H19N5O3S2/c1-15-7-9-16(10-8-15)13-28-14-18(19-5-3-4-6-20(19)28)11-17(12-24)21(29)25-22-26-23(27-32-22)33(2,30)31/h3-11,14H,13H2,1-2H3,(H,25,26,27,29)/b17-11-.
What are the key properties of (Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
(Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 477.57 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-[(4-methylphenyl)methyl]indol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170918207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).