(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide

C22H18N4OS — CID 8780624

IUPAC(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
SMILESCc1nc2ccc(NC(=O)/C=C/c3cn(CCC#N)c4ccccc34)cc2s1
InChIInChI=1S/C22H18N4OS/c1-15-24-19-9-8-17(13-21(19)28-15)25-22(27)10-7-16-14-26(12-4-11-23)20-6-3-2-5-18(16)20/h2-3,5-10,13-14H,4,12H2,1H3,(H,25,27)/b10-7+
InChIKeyMAVNZQSIWFWTFR-JXMROGBWSA-N
MW386.48 g/mol
LogP5.12
Rot. Bonds5

About (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide (PubChem CID 8780624) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
PubChem CID8780624
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC Name(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
SMILESCc1nc2ccc(NC(=O)/C=C/c3cn(CCC#N)c4ccccc34)cc2s1
InChIInChI=1S/C22H18N4OS/c1-15-24-19-9-8-17(13-21(19)28-15)25-22(27)10-7-16-14-26(12-4-11-23)20-6-3-2-5-18(16)20/h2-3,5-10,13-14H,4,12H2,1H3,(H,25,27)/b10-7+
InChIKeyMAVNZQSIWFWTFR-JXMROGBWSA-N
XLogP5.12
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 8760465
N-[3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]phenyl]-2-methylpropanamide
CID 55609833
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 8712555
3-[1-(2-cyanoethyl)indol-3-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 78769718
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 78768114
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 16575266
methyl 3-[[(E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoyl]amino]-4-methylbenzoate
CID 8920046
(E)-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
CID 24587192
(E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
CID 55804363
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-3-piperidin-1-ylpropyl)prop-2-enamide
CID 55980147
3-[3-[(E)-3-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 42907203
(E)-3-(1-benzylpyrazol-4-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide
CID 9085552

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide (CID 8780624) is (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide is Cc1nc2ccc(NC(=O)/C=C/c3cn(CCC#N)c4ccccc34)cc2s1.
What is the InChIKey of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide?
The InChIKey is MAVNZQSIWFWTFR-JXMROGBWSA-N. The full InChI is InChI=1S/C22H18N4OS/c1-15-24-19-9-8-17(13-21(19)28-15)25-22(27)10-7-16-14-26(12-4-11-23)20-6-3-2-5-18(16)20/h2-3,5-10,13-14H,4,12H2,1H3,(H,25,27)/b10-7+.
What are the key properties of (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide?
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide has a molecular weight of 386.48 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)prop-2-enamide is sourced from PubChem (CID 8780624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).