N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide

C24H28N6O4S — CID 50926795

About N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide

N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 50926795) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
• PubChem CID: 50926795
• Molecular Formula: C24H28N6O4S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.19
• IUPAC Name: N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
• SMILES: CCOc1ccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)cc1
• InChI: InChI=1S/C24H28N6O4S/c1-2-34-18-7-5-16(6-8-18)26-19(31)13-30-14-25-21-20(23(30)33)35-24(28-21)29-11-9-15(10-12-29)22(32)27-17-3-4-17/h5-8,14-15,17H,2-4,9-13H2,1H3,(H,26,31)(H,27,32)
• InChIKey: KRBURSYRPAIHGD-UHFFFAOYSA-N
• XLogP: 2.39
• 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	496.59
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide?

The IUPAC name of N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide (CID 50926795) is N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide?

The canonical SMILES for N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide is CCOc1ccc(NC(=O)Cn2cnc3nc(N4CCC(C(=O)NC5CC5)CC4)sc3c2=O)cc1.

What is the InChIKey of N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide?

The InChIKey is KRBURSYRPAIHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S/c1-2-34-18-7-5-16(6-8-18)26-19(31)13-30-14-25-21-20(23(30)33)35-24(28-21)29-11-9-15(10-12-29)22(32)27-17-3-4-17/h5-8,14-15,17H,2-4,9-13H2,1H3,(H,26,31)(H,27,32).

What are the key properties of N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide?

N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 496.59 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 50926795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).