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

C24H30N6O4S — CID 92883860

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

(3S)-1-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide (PubChem CID 92883860) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is (3S)-1-[6-[2-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
• PubChem CID: 92883860
• Molecular Formula: C24H30N6O4S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.20
• IUPAC Name: (3S)-1-[6-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
• SMILES: COc1cccc(CNC(=O)Cn2cnc3nc(N4CCC[C@H](C(=O)NC(C)C)C4)sc3c2=O)c1
• InChI: InChI=1S/C24H30N6O4S/c1-15(2)27-22(32)17-7-5-9-29(12-17)24-28-21-20(35-24)23(33)30(14-26-21)13-19(31)25-11-16-6-4-8-18(10-16)34-3/h4,6,8,10,14-15,17H,5,7,9,11-13H2,1-3H3,(H,25,31)(H,27,32)/t17-/m0/s1
• InChIKey: CKNYTVAOSOYWNO-KRWDZBQOSA-N
• XLogP: 1.92
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[2-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide (CID 92883860) is (3S)-1-[6-[2-[(3-methoxyphenyl)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-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide is COc1cccc(CNC(=O)Cn2cnc3nc(N4CCC[C@H](C(=O)NC(C)C)C4)sc3c2=O)c1.

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

The InChIKey is CKNYTVAOSOYWNO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-15(2)27-22(32)17-7-5-9-29(12-17)24-28-21-20(35-24)23(33)30(14-26-21)13-19(31)25-11-16-6-4-8-18(10-16)34-3/h4,6,8,10,14-15,17H,5,7,9,11-13H2,1-3H3,(H,25,31)(H,27,32)/t17-/m0/s1.

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

(3S)-1-[6-[2-[(3-methoxyphenyl)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 498.61 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[6-[2-[(3-methoxyphenyl)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 92883860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).