2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-oxazole-4-carboxamide

C34H35N5O3S2 — CID 42792279

About 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-oxazole-4-carboxamide

2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-oxazole-4-carboxamide (PubChem CID 42792279) has the molecular formula C34H35N5O3S2 and a molecular weight of 625.82 g/mol. Its IUPAC name is 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
• PubChem CID: 42792279
• Molecular Formula: C34H35N5O3S2
• Molecular Weight: 625.82 g/mol
• Exact Mass: 625.22
• IUPAC Name: 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-oxazole-4-carboxamide
• SMILES: O=C(NC1CCN(Cc2ccccc2)CC1)c1coc(CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)n1
• InChI: InChI=1S/C34H35N5O3S2/c40-31(35-25-15-17-38(18-16-25)19-23-9-3-1-4-10-23)27-21-42-29(36-27)22-43-34-37-32-30(26-13-7-8-14-28(26)44-32)33(41)39(34)20-24-11-5-2-6-12-24/h1-6,9-12,21,25H,7-8,13-20,22H2,(H,35,40)
• InChIKey: KPCQXVURWAJHHT-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 93.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.82
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_pyridone_A(3)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-oxazole-4-carboxamide (CID 42792279) is 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-oxazole-4-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)c1coc(CSc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCCC4)n1.

What is the InChIKey of 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-oxazole-4-carboxamide?

The InChIKey is KPCQXVURWAJHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O3S2/c40-31(35-25-15-17-38(18-16-25)19-23-9-3-1-4-10-23)27-21-42-29(36-27)22-43-34-37-32-30(26-13-7-8-14-28(26)44-32)33(41)39(34)20-24-11-5-2-6-12-24/h1-6,9-12,21,25H,7-8,13-20,22H2,(H,35,40).

What are the key properties of 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-oxazole-4-carboxamide?

2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-oxazole-4-carboxamide has a molecular weight of 625.82 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-benzyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]-N-(1-benzylpiperidin-4-yl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42792279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).