N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide

C25H24ClN3O4S — CID 1028772

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(C(=O)Nc1cccc(Cl)c1)C1CC1)N(Cc1ccc2c(c1)OCO2)Cc1cccs1
InChIInChI=1S/C25H24ClN3O4S/c26-18-3-1-4-19(12-18)27-25(31)29(20-7-8-20)15-24(30)28(14-21-5-2-10-34-21)13-17-6-9-22-23(11-17)33-16-32-22/h1-6,9-12,20H,7-8,13-16H2,(H,27,31)
InChIKeyJOTKRCJXUJXCSV-UHFFFAOYSA-N
MW498.00 g/mol
LogP5.36
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 1028772) has the molecular formula C25H24ClN3O4S and a molecular weight of 498.00 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID1028772
Molecular FormulaC25H24ClN3O4S
Molecular Weight498.00 g/mol
Exact Mass497.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN(C(=O)Nc1cccc(Cl)c1)C1CC1)N(Cc1ccc2c(c1)OCO2)Cc1cccs1
InChIInChI=1S/C25H24ClN3O4S/c26-18-3-1-4-19(12-18)27-25(31)29(20-7-8-20)15-24(30)28(14-21-5-2-10-34-21)13-17-6-9-22-23(11-17)33-16-32-22/h1-6,9-12,20H,7-8,13-16H2,(H,27,31)
InChIKeyJOTKRCJXUJXCSV-UHFFFAOYSA-N
XLogP5.36
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.00
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4172000
2-[acetyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 4164485
2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4553266
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
CID 42776366
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-(cyclopropylmethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4296825
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)carbamoyl-propan-2-ylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 1028758
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chlorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4126759
N-benzyl-2-[cyclopropyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060053
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylphenyl)carbamoyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1028798
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-nitrobenzamide
CID 4258861
N-benzyl-2-[cyclohexyl-[(3-fluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060058
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3,4-difluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4256505

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide (CID 1028772) is N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide is O=C(CN(C(=O)Nc1cccc(Cl)c1)C1CC1)N(Cc1ccc2c(c1)OCO2)Cc1cccs1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is JOTKRCJXUJXCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4S/c26-18-3-1-4-19(12-18)27-25(31)29(20-7-8-20)15-24(30)28(14-21-5-2-10-34-21)13-17-6-9-22-23(11-17)33-16-32-22/h1-6,9-12,20H,7-8,13-16H2,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 498.00 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 1028772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).