N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide

C28H32N4O4S — CID 46147943

About N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 46147943) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
• PubChem CID: 46147943
• Molecular Formula: C28H32N4O4S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.21
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide
• SMILES: CC(C)(C)c1cc(N2CCOCC2)nc(SCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)n1
• InChI: InChI=1S/C28H32N4O4S/c1-28(2,3)24-15-25(32-10-12-34-13-11-32)31-27(30-24)37-17-19-4-7-21(8-5-19)26(33)29-16-20-6-9-22-23(14-20)36-18-35-22/h4-9,14-15H,10-13,16-18H2,1-3H3,(H,29,33)
• InChIKey: XHHZPLPDJSBNAN-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide (CID 46147943) is N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide is CC(C)(C)c1cc(N2CCOCC2)nc(SCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2)n1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide?

The InChIKey is XHHZPLPDJSBNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-28(2,3)24-15-25(32-10-12-34-13-11-32)31-27(30-24)37-17-19-4-7-21(8-5-19)26(33)29-16-20-6-9-22-23(14-20)36-18-35-22/h4-9,14-15H,10-13,16-18H2,1-3H3,(H,29,33).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide?

N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 520.66 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-4-[(4-tert-butyl-6-morpholin-4-ylpyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 46147943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).