N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide

C29H38N4O2S — CID 92746042

About N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide

N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide (PubChem CID 92746042) has the molecular formula C29H38N4O2S and a molecular weight of 506.72 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide
• PubChem CID: 92746042
• Molecular Formula: C29H38N4O2S
• Molecular Weight: 506.72 g/mol
• Exact Mass: 506.27
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide
• SMILES: CC(C)(C)[C@H]1CCc2c(sc3nc(CCC(=O)NC4CCN(Cc5ccccc5)CC4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C29H38N4O2S/c1-29(2,3)20-9-10-22-23(17-20)36-28-26(22)27(35)31-24(32-28)11-12-25(34)30-21-13-15-33(16-14-21)18-19-7-5-4-6-8-19/h4-8,20-21H,9-18H2,1-3H3,(H,30,34)(H,31,32,35)/t20-/m0/s1
• InChIKey: IUAMIWAQVNIUED-FQEVSTJZSA-N
• XLogP: 4.85
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.72
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide (CID 92746042) is N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide is CC(C)(C)[C@H]1CCc2c(sc3nc(CCC(=O)NC4CCN(Cc5ccccc5)CC4)[nH]c(=O)c23)C1.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide?

The InChIKey is IUAMIWAQVNIUED-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H38N4O2S/c1-29(2,3)20-9-10-22-23(17-20)36-28-26(22)27(35)31-24(32-28)11-12-25(34)30-21-13-15-33(16-14-21)18-19-7-5-4-6-8-19/h4-8,20-21H,9-18H2,1-3H3,(H,30,34)(H,31,32,35)/t20-/m0/s1.

What are the key properties of N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide?

N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide has a molecular weight of 506.72 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-3-[(7S)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide is sourced from PubChem (CID 92746042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).