N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide

C27H27ClN2O5S — CID 4278800

About N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 4278800) has the molecular formula C27H27ClN2O5S and a molecular weight of 527.04 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide
• PubChem CID: 4278800
• Molecular Formula: C27H27ClN2O5S
• Molecular Weight: 527.04 g/mol
• Exact Mass: 526.13
• IUPAC Name: N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide
• SMILES: O=C(CN(CC1CCCO1)C(=O)c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C27H27ClN2O5S/c28-21-8-6-20(7-9-21)27(32)30(15-22-3-1-11-33-22)17-26(31)29(16-23-4-2-12-36-23)14-19-5-10-24-25(13-19)35-18-34-24/h2,4-10,12-13,22H,1,3,11,14-18H2
• InChIKey: NYMFRPWTXLCNJB-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.04
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide?

The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide (CID 4278800) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide.

What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide?

The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide is O=C(CN(CC1CCCO1)C(=O)c1ccc(Cl)cc1)N(Cc1ccc2c(c1)OCO2)Cc1cccs1.

What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide?

The InChIKey is NYMFRPWTXLCNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O5S/c28-21-8-6-20(7-9-21)27(32)30(15-22-3-1-11-33-22)17-26(31)29(16-23-4-2-12-36-23)14-19-5-10-24-25(13-19)35-18-34-24/h2,4-10,12-13,22H,1,3,11,14-18H2.

What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide?

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 527.04 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-chloro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 4278800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).