2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

C21H26N2O3S — CID 86882821

IUPAC2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CNC(C)(C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H26N2O3S/c1-15-4-7-17(8-5-15)27-11-10-22-20(24)13-23-21(2,3)16-6-9-18-19(12-16)26-14-25-18/h4-9,12,23H,10-11,13-14H2,1-3H3,(H,22,24)
InChIKeyCGQQPZBIOIQHAH-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.46
Rot. Bonds8

About 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide

2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (PubChem CID 86882821) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
PubChem CID86882821
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
SMILESCc1ccc(SCCNC(=O)CNC(C)(C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H26N2O3S/c1-15-4-7-17(8-5-15)27-11-10-22-20(24)13-23-21(2,3)16-6-9-18-19(12-16)26-14-25-18/h4-9,12,23H,10-11,13-14H2,1-3H3,(H,22,24)
InChIKeyCGQQPZBIOIQHAH-UHFFFAOYSA-N
XLogP3.46
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9034996
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanamide
CID 52795053
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30248640
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-2-(methylamino)acetamide
CID 115152169
2-(cyclopropylmethylamino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 119691502
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 9060784
2-(1,3-benzodioxol-5-yl)-2-methyl-N-propylpropanamide
CID 113197678
N-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-methyl-4-(4-methylphenyl)pentanamide
CID 110407391
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
N-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3,4,4-trimethylpentanamide
CID 86901342
2-amino-N-[2-(4-methylphenyl)sulfanylethyl]-2-phenylpropanamide
CID 120587289
2-(1,3-benzodioxol-5-yl)-N-benzyl-2-methylpropanamide
CID 113197703

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide (CID 86882821) is 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is Cc1ccc(SCCNC(=O)CNC(C)(C)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
The InChIKey is CGQQPZBIOIQHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-15-4-7-17(8-5-15)27-11-10-22-20(24)13-23-21(2,3)16-6-9-18-19(12-16)26-14-25-18/h4-9,12,23H,10-11,13-14H2,1-3H3,(H,22,24).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide?
2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide has a molecular weight of 386.52 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)propan-2-ylamino]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide is sourced from PubChem (CID 86882821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).