N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]adamantane-1-carboxamide

C27H30N2O3S — CID 93127122

About N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]adamantane-1-carboxamide

N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]adamantane-1-carboxamide (PubChem CID 93127122) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]adamantane-1-carboxamide
• PubChem CID: 93127122
• Molecular Formula: C27H30N2O3S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.20
• IUPAC Name: N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]adamantane-1-carboxamide
• SMILES: COc1cccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)c1
• InChI: InChI=1S/C27H30N2O3S/c1-32-23-7-3-6-22(12-23)29-24(30)16-33-25(29)20-4-2-5-21(11-20)28-26(31)27-13-17-8-18(14-27)10-19(9-17)15-27/h2-7,11-12,17-19,25H,8-10,13-16H2,1H3,(H,28,31)/t17?,18?,19?,25-,27?/m1/s1
• InChIKey: VBLNLSGZKMVLQI-ZZQKJMNASA-N
• XLogP: 5.63
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]adamantane-1-carboxamide?

The IUPAC name of N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]adamantane-1-carboxamide (CID 93127122) is N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]adamantane-1-carboxamide.

What is the SMILES notation for N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]adamantane-1-carboxamide?

The canonical SMILES for N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]adamantane-1-carboxamide is COc1cccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)c1.

What is the InChIKey of N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]adamantane-1-carboxamide?

The InChIKey is VBLNLSGZKMVLQI-ZZQKJMNASA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-32-23-7-3-6-22(12-23)29-24(30)16-33-25(29)20-4-2-5-21(11-20)28-26(31)27-13-17-8-18(14-27)10-19(9-17)15-27/h2-7,11-12,17-19,25H,8-10,13-16H2,1H3,(H,28,31)/t17?,18?,19?,25-,27?/m1/s1.

What are the key properties of N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]adamantane-1-carboxamide?

N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]adamantane-1-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R)-3-(3-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 93127122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).