4-(dimethylamino)-N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]naphthalene-1-carboxamide

C31H29N3O3S — CID 91596471

About 4-(dimethylamino)-N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]naphthalene-1-carboxamide

4-(dimethylamino)-N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]naphthalene-1-carboxamide (PubChem CID 91596471) has the molecular formula C31H29N3O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]naphthalene-1-carboxamide
• PubChem CID: 91596471
• Molecular Formula: C31H29N3O3S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.19
• IUPAC Name: 4-(dimethylamino)-N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]naphthalene-1-carboxamide
• SMILES: CN(C)c1ccc(C(=O)NCCc2cccc(-c3ccc(Cc4sc(=O)[nH]c4O)cc3)c2)c2ccccc12
• InChI: InChI=1S/C31H29N3O3S/c1-34(2)27-15-14-26(24-8-3-4-9-25(24)27)29(35)32-17-16-20-6-5-7-23(18-20)22-12-10-21(11-13-22)19-28-30(36)33-31(37)38-28/h3-15,18,36H,16-17,19H2,1-2H3,(H,32,35)(H,33,37)
• InChIKey: GGMKPJARTQVMPG-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 85.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]naphthalene-1-carboxamide?

The IUPAC name of 4-(dimethylamino)-N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]naphthalene-1-carboxamide (CID 91596471) is 4-(dimethylamino)-N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]naphthalene-1-carboxamide.

What is the SMILES notation for 4-(dimethylamino)-N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]naphthalene-1-carboxamide?

The canonical SMILES for 4-(dimethylamino)-N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]naphthalene-1-carboxamide is CN(C)c1ccc(C(=O)NCCc2cccc(-c3ccc(Cc4sc(=O)[nH]c4O)cc3)c2)c2ccccc12.

What is the InChIKey of 4-(dimethylamino)-N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]naphthalene-1-carboxamide?

The InChIKey is GGMKPJARTQVMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3S/c1-34(2)27-15-14-26(24-8-3-4-9-25(24)27)29(35)32-17-16-20-6-5-7-23(18-20)22-12-10-21(11-13-22)19-28-30(36)33-31(37)38-28/h3-15,18,36H,16-17,19H2,1-2H3,(H,32,35)(H,33,37).

What are the key properties of 4-(dimethylamino)-N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]naphthalene-1-carboxamide?

4-(dimethylamino)-N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]naphthalene-1-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[2-[3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]phenyl]ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 91596471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).