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

C22H23FN6O3S — CID 92883908

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

(3S)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 92883908) has the molecular formula C22H23FN6O3S and a molecular weight of 470.53 g/mol. Its IUPAC name is (3S)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
• PubChem CID: 92883908
• Molecular Formula: C22H23FN6O3S
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.15
• IUPAC Name: (3S)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
• SMILES: O=C(Cn1cnc2nc(N3CCC[C@H](C(=O)NC4CC4)C3)sc2c1=O)Nc1cccc(F)c1
• InChI: InChI=1S/C22H23FN6O3S/c23-14-4-1-5-16(9-14)25-17(30)11-29-12-24-19-18(21(29)32)33-22(27-19)28-8-2-3-13(10-28)20(31)26-15-6-7-15/h1,4-5,9,12-13,15H,2-3,6-8,10-11H2,(H,25,30)(H,26,31)/t13-/m0/s1
• InChIKey: KCGDTSVGLFREJD-ZDUSSCGKSA-N
• XLogP: 2.13
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3S)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 92883908) is (3S)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide.

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

The canonical SMILES for (3S)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide is O=C(Cn1cnc2nc(N3CCC[C@H](C(=O)NC4CC4)C3)sc2c1=O)Nc1cccc(F)c1.

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

The InChIKey is KCGDTSVGLFREJD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23FN6O3S/c23-14-4-1-5-16(9-14)25-17(30)11-29-12-24-19-18(21(29)32)33-22(27-19)28-8-2-3-13(10-28)20(31)26-15-6-7-15/h1,4-5,9,12-13,15H,2-3,6-8,10-11H2,(H,25,30)(H,26,31)/t13-/m0/s1.

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

(3S)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92883908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).