(E)-3-(1-benzylindol-3-yl)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

C29H23N5O2S — CID 118716886

IUPAC(E)-3-(1-benzylindol-3-yl)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(Cc2nnc(NC(=O)/C(C#N)=C/c3cn(Cc4ccccc4)c4ccccc34)s2)cc1
InChIInChI=1S/C29H23N5O2S/c1-36-24-13-11-20(12-14-24)15-27-32-33-29(37-27)31-28(35)22(17-30)16-23-19-34(18-21-7-3-2-4-8-21)26-10-6-5-9-25(23)26/h2-14,16,19H,15,18H2,1H3,(H,31,33,35)/b22-16+
InChIKeyXPKKGZOTJZGUBX-CJLVFECKSA-N
MW505.60 g/mol
LogP5.69
Rot. Bonds8

About (E)-3-(1-benzylindol-3-yl)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-3-(1-benzylindol-3-yl)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 118716886) has the molecular formula C29H23N5O2S and a molecular weight of 505.60 g/mol. Its IUPAC name is (E)-3-(1-benzylindol-3-yl)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzylindol-3-yl)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID118716886
Molecular FormulaC29H23N5O2S
Molecular Weight505.60 g/mol
Exact Mass505.16
IUPAC Name(E)-3-(1-benzylindol-3-yl)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(Cc2nnc(NC(=O)/C(C#N)=C/c3cn(Cc4ccccc4)c4ccccc34)s2)cc1
InChIInChI=1S/C29H23N5O2S/c1-36-24-13-11-20(12-14-24)15-27-32-33-29(37-27)31-28(35)22(17-30)16-23-19-34(18-21-7-3-2-4-8-21)26-10-6-5-9-25(23)26/h2-14,16,19H,15,18H2,1H3,(H,31,33,35)/b22-16+
InChIKeyXPKKGZOTJZGUBX-CJLVFECKSA-N
XLogP5.69
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.69
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzylindol-3-yl)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzylindol-3-yl)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 118716886) is (E)-3-(1-benzylindol-3-yl)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzylindol-3-yl)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzylindol-3-yl)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1ccc(Cc2nnc(NC(=O)/C(C#N)=C/c3cn(Cc4ccccc4)c4ccccc34)s2)cc1.
What is the InChIKey of (E)-3-(1-benzylindol-3-yl)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is XPKKGZOTJZGUBX-CJLVFECKSA-N. The full InChI is InChI=1S/C29H23N5O2S/c1-36-24-13-11-20(12-14-24)15-27-32-33-29(37-27)31-28(35)22(17-30)16-23-19-34(18-21-7-3-2-4-8-21)26-10-6-5-9-25(23)26/h2-14,16,19H,15,18H2,1H3,(H,31,33,35)/b22-16+.
What are the key properties of (E)-3-(1-benzylindol-3-yl)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(E)-3-(1-benzylindol-3-yl)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 505.60 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzylindol-3-yl)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 118716886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).