N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

C25H27N5O4S — CID 50843583

About N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 50843583) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
• PubChem CID: 50843583
• Molecular Formula: C25H27N5O4S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.18
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
• SMILES: COc1ccccc1N1CCN(c2ccnc(SCC(=O)NCc3ccc4c(c3)OCO4)n2)CC1
• InChI: InChI=1S/C25H27N5O4S/c1-32-20-5-3-2-4-19(20)29-10-12-30(13-11-29)23-8-9-26-25(28-23)35-16-24(31)27-15-18-6-7-21-22(14-18)34-17-33-21/h2-9,14H,10-13,15-17H2,1H3,(H,27,31)
• InChIKey: QUMFAARIYYBWGH-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide (CID 50843583) is N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is COc1ccccc1N1CCN(c2ccnc(SCC(=O)NCc3ccc4c(c3)OCO4)n2)CC1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?

The InChIKey is QUMFAARIYYBWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-32-20-5-3-2-4-19(20)29-10-12-30(13-11-29)23-8-9-26-25(28-23)35-16-24(31)27-15-18-6-7-21-22(14-18)34-17-33-21/h2-9,14H,10-13,15-17H2,1H3,(H,27,31).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide?

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 493.59 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 50843583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).