N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide

C29H24N4O3S — CID 42662238

About N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide

N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide (PubChem CID 42662238) has the molecular formula C29H24N4O3S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide
• PubChem CID: 42662238
• Molecular Formula: C29H24N4O3S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.16
• IUPAC Name: N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide
• SMILES: COc1cccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)c3cccc4ccccc34)s2)c1
• InChI: InChI=1S/C29H24N4O3S/c1-36-22-14-7-13-21(18-22)28-32-33-29(37-28)31-27(35)25(17-19-9-3-2-4-10-19)30-26(34)24-16-8-12-20-11-5-6-15-23(20)24/h2-16,18,25H,17H2,1H3,(H,30,34)(H,31,33,35)
• InChIKey: HYFGKNLYDALDAL-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide?

The IUPAC name of N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide (CID 42662238) is N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide.

What is the SMILES notation for N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide?

The canonical SMILES for N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide is COc1cccc(-c2nnc(NC(=O)C(Cc3ccccc3)NC(=O)c3cccc4ccccc34)s2)c1.

What is the InChIKey of N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide?

The InChIKey is HYFGKNLYDALDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3S/c1-36-22-14-7-13-21(18-22)28-32-33-29(37-28)31-27(35)25(17-19-9-3-2-4-10-19)30-26(34)24-16-8-12-20-11-5-6-15-23(20)24/h2-16,18,25H,17H2,1H3,(H,30,34)(H,31,33,35).

What are the key properties of N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide?

N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 42662238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).