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

C29H32N4O3S2 — CID 42792267

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

N-(1-benzylpiperidin-4-yl)-5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxamide (PubChem CID 42792267) has the molecular formula C29H32N4O3S2 and a molecular weight of 548.73 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxamide
• PubChem CID: 42792267
• Molecular Formula: C29H32N4O3S2
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.19
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxamide
• SMILES: Cn1c(SCc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)o2)nc2sc3c(c2c1=O)CCCC3
• InChI: InChI=1S/C29H32N4O3S2/c1-32-28(35)25-22-9-5-6-10-24(22)38-27(25)31-29(32)37-18-21-11-12-23(36-21)26(34)30-20-13-15-33(16-14-20)17-19-7-3-2-4-8-19/h2-4,7-8,11-12,20H,5-6,9-10,13-18H2,1H3,(H,30,34)
• InChIKey: UBOHXGCVHMTLPF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(1-benzylpiperidin-4-yl)-5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxamide (CID 42792267) is N-(1-benzylpiperidin-4-yl)-5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxamide.

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

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxamide is Cn1c(SCc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)o2)nc2sc3c(c2c1=O)CCCC3.

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

The InChIKey is UBOHXGCVHMTLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S2/c1-32-28(35)25-22-9-5-6-10-24(22)38-27(25)31-29(32)37-18-21-11-12-23(36-21)26(34)30-20-13-15-33(16-14-20)17-19-7-3-2-4-8-19/h2-4,7-8,11-12,20H,5-6,9-10,13-18H2,1H3,(H,30,34).

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

N-(1-benzylpiperidin-4-yl)-5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxamide has a molecular weight of 548.73 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-5-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanylmethyl]furan-2-carboxamide is sourced from PubChem (CID 42792267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).