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

C17H23N4O2S+ — CID 2461098

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

1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxamide (PubChem CID 2461098) has the molecular formula C17H23N4O2S+ and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxamide
• PubChem CID: 2461098
• Molecular Formula: C17H23N4O2S+
• Molecular Weight: 347.46 g/mol
• Exact Mass: 347.15
• IUPAC Name: 1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxamide
• SMILES: NC(=O)C1CC[NH+](Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
• InChI: InChI=1S/C17H22N4O2S/c18-15(22)10-5-7-21(8-6-10)9-13-19-16(23)14-11-3-1-2-4-12(11)24-17(14)20-13/h10H,1-9H2,(H2,18,22)(H,19,20,23)/p+1
• InChIKey: ISIYJTMFKMPVBN-UHFFFAOYSA-O
• XLogP: 0.14
• TPSA: 93.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.46
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxamide (CID 2461098) is 1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxamide.

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

The canonical SMILES for 1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxamide is NC(=O)C1CC[NH+](Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1.

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

The InChIKey is ISIYJTMFKMPVBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N4O2S/c18-15(22)10-5-7-21(8-6-10)9-13-19-16(23)14-11-3-1-2-4-12(11)24-17(14)20-13/h10H,1-9H2,(H2,18,22)(H,19,20,23)/p+1.

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

1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 2461098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).