4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide

C32H41N5O3S — CID 46147955

About 4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide

4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 46147955) has the molecular formula C32H41N5O3S and a molecular weight of 575.78 g/mol. Its IUPAC name is 4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 46147955
• Molecular Formula: C32H41N5O3S
• Molecular Weight: 575.78 g/mol
• Exact Mass: 575.29
• IUPAC Name: 4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide
• SMILES: COc1ccc(N2CCN(c3cc(C(C)(C)C)nc(SCc4ccc(C(=O)NCC5CCCO5)cc4)n3)CC2)cc1
• InChI: InChI=1S/C32H41N5O3S/c1-32(2,3)28-20-29(37-17-15-36(16-18-37)25-11-13-26(39-4)14-12-25)35-31(34-28)41-22-23-7-9-24(10-8-23)30(38)33-21-27-6-5-19-40-27/h7-14,20,27H,5-6,15-19,21-22H2,1-4H3,(H,33,38)
• InChIKey: PXHIAYHNTSXUTR-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.78
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of 4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide (CID 46147955) is 4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for 4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide is COc1ccc(N2CCN(c3cc(C(C)(C)C)nc(SCc4ccc(C(=O)NCC5CCCO5)cc4)n3)CC2)cc1.

What is the InChIKey of 4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is PXHIAYHNTSXUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O3S/c1-32(2,3)28-20-29(37-17-15-36(16-18-37)25-11-13-26(39-4)14-12-25)35-31(34-28)41-22-23-7-9-24(10-8-23)30(38)33-21-27-6-5-19-40-27/h7-14,20,27H,5-6,15-19,21-22H2,1-4H3,(H,33,38).

What are the key properties of 4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide?

4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 575.78 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-tert-butyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 46147955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).