(2S)-1-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol

C20H27NO4S — CID 93164499

About (2S)-1-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol

(2S)-1-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 93164499) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is (2S)-1-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
• PubChem CID: 93164499
• Molecular Formula: C20H27NO4S
• Molecular Weight: 377.51 g/mol
• Exact Mass: 377.17
• IUPAC Name: (2S)-1-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
• SMILES: CC(C)COC[C@@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1cccs1
• InChI: InChI=1S/C20H27NO4S/c1-15(2)12-23-13-17(22)10-21(11-18-4-3-7-26-18)9-16-5-6-19-20(8-16)25-14-24-19/h3-8,15,17,22H,9-14H2,1-2H3/t17-/m0/s1
• InChIKey: CJFNVOVCKDEBGR-KRWDZBQOSA-N
• XLogP: 3.51
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.51
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?

The IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol (CID 93164499) is (2S)-1-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol.

What is the SMILES notation for (2S)-1-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?

The canonical SMILES for (2S)-1-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol is CC(C)COC[C@@H](O)CN(Cc1ccc2c(c1)OCO2)Cc1cccs1.

What is the InChIKey of (2S)-1-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?

The InChIKey is CJFNVOVCKDEBGR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-15(2)12-23-13-17(22)10-21(11-18-4-3-7-26-18)9-16-5-6-19-20(8-16)25-14-24-19/h3-8,15,17,22H,9-14H2,1-2H3/t17-/m0/s1.

What are the key properties of (2S)-1-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?

(2S)-1-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 377.51 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 93164499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).