(3R)-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide

C25H32N6O3S — CID 92883817

About (3R)-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide

(3R)-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide (PubChem CID 92883817) has the molecular formula C25H32N6O3S and a molecular weight of 496.64 g/mol. Its IUPAC name is (3R)-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
• PubChem CID: 92883817
• Molecular Formula: C25H32N6O3S
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.23
• IUPAC Name: (3R)-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
• SMILES: CC(C)NC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(C(C)C)cc4)c(=O)c3s2)C1
• InChI: InChI=1S/C25H32N6O3S/c1-15(2)17-7-9-19(10-8-17)28-20(32)13-31-14-26-22-21(24(31)34)35-25(29-22)30-11-5-6-18(12-30)23(33)27-16(3)4/h7-10,14-16,18H,5-6,11-13H2,1-4H3,(H,27,33)(H,28,32)/t18-/m1/s1
• InChIKey: FKQBGYHMYSIZNG-GOSISDBHSA-N
• XLogP: 3.36
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3R)-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide (CID 92883817) is (3R)-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide.

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

The canonical SMILES for (3R)-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide is CC(C)NC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccc(C(C)C)cc4)c(=O)c3s2)C1.

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

The InChIKey is FKQBGYHMYSIZNG-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32N6O3S/c1-15(2)17-7-9-19(10-8-17)28-20(32)13-31-14-26-22-21(24(31)34)35-25(29-22)30-11-5-6-18(12-30)23(33)27-16(3)4/h7-10,14-16,18H,5-6,11-13H2,1-4H3,(H,27,33)(H,28,32)/t18-/m1/s1.

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

(3R)-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide has a molecular weight of 496.64 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 92883817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).