3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-piperidin-4-ylpropanamide

C19H26N4O2S — CID 119388367

About 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-piperidin-4-ylpropanamide

3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-piperidin-4-ylpropanamide (PubChem CID 119388367) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-piperidin-4-ylpropanamide.

Molecular Properties

• Compound Name: 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-piperidin-4-ylpropanamide
• PubChem CID: 119388367
• Molecular Formula: C19H26N4O2S
• Molecular Weight: 374.51 g/mol
• Exact Mass: 374.18
• IUPAC Name: 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-piperidin-4-ylpropanamide
• SMILES: CC1CCc2c(sc3nc(CCC(=O)NC4CCNCC4)[nH]c(=O)c23)C1
• InChI: InChI=1S/C19H26N4O2S/c1-11-2-3-13-14(10-11)26-19-17(13)18(25)22-15(23-19)4-5-16(24)21-12-6-8-20-9-7-12/h11-12,20H,2-10H2,1H3,(H,21,24)(H,22,23,25)
• InChIKey: NSZHBPAMJWNHKG-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 86.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.51
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-piperidin-4-ylpropanamide?

The IUPAC name of 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-piperidin-4-ylpropanamide (CID 119388367) is 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-piperidin-4-ylpropanamide.

What is the SMILES notation for 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-piperidin-4-ylpropanamide?

The canonical SMILES for 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-piperidin-4-ylpropanamide is CC1CCc2c(sc3nc(CCC(=O)NC4CCNCC4)[nH]c(=O)c23)C1.

What is the InChIKey of 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-piperidin-4-ylpropanamide?

The InChIKey is NSZHBPAMJWNHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-11-2-3-13-14(10-11)26-19-17(13)18(25)22-15(23-19)4-5-16(24)21-12-6-8-20-9-7-12/h11-12,20H,2-10H2,1H3,(H,21,24)(H,22,23,25).

What are the key properties of 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-piperidin-4-ylpropanamide?

3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-piperidin-4-ylpropanamide has a molecular weight of 374.51 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-piperidin-4-ylpropanamide is sourced from PubChem (CID 119388367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).