(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide

C26H24N4O4S — CID 136897009

About (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 136897009) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
• PubChem CID: 136897009
• Molecular Formula: C26H24N4O4S
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.15
• IUPAC Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1
• InChI: InChI=1S/C26H24N4O4S/c31-24(27-12-16-8-9-20-21(11-16)34-15-33-20)18-7-4-10-30(13-18)26-28-22-19(17-5-2-1-3-6-17)14-35-23(22)25(32)29-26/h1-3,5-6,8-9,11,14,18H,4,7,10,12-13,15H2,(H,27,31)(H,28,29,32)/t18-/m0/s1
• InChIKey: BNJNHXQDJRSXLY-SFHVURJKSA-N
• XLogP: 3.91
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide?

The IUPAC name of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide (CID 136897009) is (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide is O=C(NCc1ccc2c(c1)OCO2)[C@H]1CCCN(c2nc3c(-c4ccccc4)csc3c(=O)[nH]2)C1.

What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide?

The InChIKey is BNJNHXQDJRSXLY-SFHVURJKSA-N. The full InChI is InChI=1S/C26H24N4O4S/c31-24(27-12-16-8-9-20-21(11-16)34-15-33-20)18-7-4-10-30(13-18)26-28-22-19(17-5-2-1-3-6-17)14-35-23(22)25(32)29-26/h1-3,5-6,8-9,11,14,18H,4,7,10,12-13,15H2,(H,27,31)(H,28,29,32)/t18-/m0/s1.

What are the key properties of (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide?

(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 488.57 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(4-oxo-7-phenyl-3H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 136897009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).