N-(3-methoxypropyl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide

C22H30N4O3S — CID 75271013

About N-(3-methoxypropyl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide

N-(3-methoxypropyl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 75271013) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-(3-methoxypropyl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-methoxypropyl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
• PubChem CID: 75271013
• Molecular Formula: C22H30N4O3S
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.20
• IUPAC Name: N-(3-methoxypropyl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide
• SMILES: COCCCNC(=O)C1CCCN(C2NC(=O)C3SC=C(c4ccccc4)C3N2)C1
• InChI: InChI=1S/C22H30N4O3S/c1-29-12-6-10-23-20(27)16-9-5-11-26(13-16)22-24-18-17(15-7-3-2-4-8-15)14-30-19(18)21(28)25-22/h2-4,7-8,14,16,18-19,22,24H,5-6,9-13H2,1H3,(H,23,27)(H,25,28)
• InChIKey: FLEZMVRRVQIWMB-UHFFFAOYSA-N
• XLogP: 1.38
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.57
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(3-methoxypropyl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide (CID 75271013) is N-(3-methoxypropyl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide.

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

The canonical SMILES for N-(3-methoxypropyl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide is COCCCNC(=O)C1CCCN(C2NC(=O)C3SC=C(c4ccccc4)C3N2)C1.

What is the InChIKey of N-(3-methoxypropyl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide?

The InChIKey is FLEZMVRRVQIWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-29-12-6-10-23-20(27)16-9-5-11-26(13-16)22-24-18-17(15-7-3-2-4-8-15)14-30-19(18)21(28)25-22/h2-4,7-8,14,16,18-19,22,24H,5-6,9-13H2,1H3,(H,23,27)(H,25,28).

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

N-(3-methoxypropyl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxypropyl)-1-(4-oxo-7-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 75271013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).