N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide

C29H23N7OS — CID 19029548

About N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide

N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide (PubChem CID 19029548) has the molecular formula C29H23N7OS and a molecular weight of 517.62 g/mol. Its IUPAC name is N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide
• PubChem CID: 19029548
• Molecular Formula: C29H23N7OS
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.17
• IUPAC Name: N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide
• SMILES: CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N\C(=O)c2ccc3ccccc3c2)s1
• InChI: InChI=1S/C29H23N7OS/c1-2-26-33-36(29(38-26)30-28(37)23-16-15-20-7-3-4-8-22(20)17-23)18-19-11-13-21(14-12-19)24-9-5-6-10-25(24)27-31-34-35-32-27/h3-17H,2,18H2,1H3,(H,31,32,34,35)/b30-29+
• InChIKey: IJHYUCBZQCPIAA-QVIHXGFCSA-N
• XLogP: 5.30
• TPSA: 101.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide?

The IUPAC name of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide (CID 19029548) is N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide.

What is the SMILES notation for N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide?

The canonical SMILES for N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide is CCc1nn(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)/c(=N\C(=O)c2ccc3ccccc3c2)s1.

What is the InChIKey of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide?

The InChIKey is IJHYUCBZQCPIAA-QVIHXGFCSA-N. The full InChI is InChI=1S/C29H23N7OS/c1-2-26-33-36(29(38-26)30-28(37)23-16-15-20-7-3-4-8-22(20)17-23)18-19-11-13-21(14-12-19)24-9-5-6-10-25(24)27-31-34-35-32-27/h3-17H,2,18H2,1H3,(H,31,32,34,35)/b30-29+.

What are the key properties of N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide?

N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide has a molecular weight of 517.62 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3,4-thiadiazol-2-ylidene]naphthalene-2-carboxamide is sourced from PubChem (CID 19029548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).