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

C25H23N5O5S2 — CID 170913384

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

(Z)-2-cyano-3-[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170913384) has the molecular formula C25H23N5O5S2 and a molecular weight of 537.62 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170913384
• Molecular Formula: C25H23N5O5S2
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.11
• IUPAC Name: (Z)-2-cyano-3-[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: COc1cccc(OCCCn2cc(/C=C(/C#N)C(=O)Nc3nnc(S(C)(=O)=O)s3)c3ccccc32)c1
• InChI: InChI=1S/C25H23N5O5S2/c1-34-19-7-5-8-20(14-19)35-12-6-11-30-16-18(21-9-3-4-10-22(21)30)13-17(15-26)23(31)27-24-28-29-25(36-24)37(2,32)33/h3-5,7-10,13-14,16H,6,11-12H2,1-2H3,(H,27,28,31)/b17-13-
• InChIKey: PMCMYYALLCGLHJ-LGMDPLHJSA-N
• XLogP: 3.92
• TPSA: 136.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170913384) is (Z)-2-cyano-3-[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is COc1cccc(OCCCn2cc(/C=C(/C#N)C(=O)Nc3nnc(S(C)(=O)=O)s3)c3ccccc32)c1.

What is the InChIKey of (Z)-2-cyano-3-[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The InChIKey is PMCMYYALLCGLHJ-LGMDPLHJSA-N. The full InChI is InChI=1S/C25H23N5O5S2/c1-34-19-7-5-8-20(14-19)35-12-6-11-30-16-18(21-9-3-4-10-22(21)30)13-17(15-26)23(31)27-24-28-29-25(36-24)37(2,32)33/h3-5,7-10,13-14,16H,6,11-12H2,1-2H3,(H,27,28,31)/b17-13-.

What are the key properties of (Z)-2-cyano-3-[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

(Z)-2-cyano-3-[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 537.62 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[1-[3-(3-methoxyphenoxy)propyl]indol-3-yl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170913384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).