1-[6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-4-carboxamide

C23H26N6O3S — CID 95092230

About 1-[6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-4-carboxamide

1-[6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 95092230) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 1-[6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-4-carboxamide
• PubChem CID: 95092230
• Molecular Formula: C23H26N6O3S
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.18
• IUPAC Name: 1-[6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-4-carboxamide
• SMILES: CNC(=O)C1CCN(c2nc3ncn(CC(=O)N[C@H]4CCc5ccccc54)c(=O)c3s2)CC1
• InChI: InChI=1S/C23H26N6O3S/c1-24-21(31)15-8-10-28(11-9-15)23-27-20-19(33-23)22(32)29(13-25-20)12-18(30)26-17-7-6-14-4-2-3-5-16(14)17/h2-5,13,15,17H,6-12H2,1H3,(H,24,31)(H,26,30)/t17-/m0/s1
• InChIKey: LIFVNYARZSTYFA-KRWDZBQOSA-N
• XLogP: 1.62
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-4-carboxamide (CID 95092230) is 1-[6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-[6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(c2nc3ncn(CC(=O)N[C@H]4CCc5ccccc54)c(=O)c3s2)CC1.

What is the InChIKey of 1-[6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-4-carboxamide?

The InChIKey is LIFVNYARZSTYFA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-24-21(31)15-8-10-28(11-9-15)23-27-20-19(33-23)22(32)29(13-25-20)12-18(30)26-17-7-6-14-4-2-3-5-16(14)17/h2-5,13,15,17H,6-12H2,1H3,(H,24,31)(H,26,30)/t17-/m0/s1.

What are the key properties of 1-[6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-4-carboxamide?

1-[6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 466.57 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 95092230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).