(3S)-1-[6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide

C24H30N6O3S — CID 92883858

About (3S)-1-[6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide

(3S)-1-[6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide (PubChem CID 92883858) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is (3S)-1-[6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
• PubChem CID: 92883858
• Molecular Formula: C24H30N6O3S
• Molecular Weight: 482.61 g/mol
• Exact Mass: 482.21
• IUPAC Name: (3S)-1-[6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
• SMILES: Cc1ccc(CNC(=O)Cn2cnc3nc(N4CCC[C@H](C(=O)NC(C)C)C4)sc3c2=O)cc1
• InChI: InChI=1S/C24H30N6O3S/c1-15(2)27-22(32)18-5-4-10-29(12-18)24-28-21-20(34-24)23(33)30(14-26-21)13-19(31)25-11-17-8-6-16(3)7-9-17/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,25,31)(H,27,32)/t18-/m0/s1
• InChIKey: SMLJENDMXQMZJP-SFHVURJKSA-N
• XLogP: 2.22
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.61
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide?

The IUPAC name of (3S)-1-[6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide (CID 92883858) is (3S)-1-[6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide is Cc1ccc(CNC(=O)Cn2cnc3nc(N4CCC[C@H](C(=O)NC(C)C)C4)sc3c2=O)cc1.

What is the InChIKey of (3S)-1-[6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide?

The InChIKey is SMLJENDMXQMZJP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-15(2)27-22(32)18-5-4-10-29(12-18)24-28-21-20(34-24)23(33)30(14-26-21)13-19(31)25-11-17-8-6-16(3)7-9-17/h6-9,14-15,18H,4-5,10-13H2,1-3H3,(H,25,31)(H,27,32)/t18-/m0/s1.

What are the key properties of (3S)-1-[6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide?

(3S)-1-[6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide has a molecular weight of 482.61 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[6-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 92883858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).