N-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C23H31N3O4S — CID 3657187

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1sccc1C)C(=O)NCC
InChIInChI=1S/C23H31N3O4S/c1-4-6-10-25(23(28)24-5-2)15-22(27)26(14-21-17(3)9-11-31-21)13-18-7-8-19-20(12-18)30-16-29-19/h7-9,11-12H,4-6,10,13-16H2,1-3H3,(H,24,28)
InChIKeyXFHNIBPQSSNWSF-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.15
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3657187) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID3657187
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1sccc1C)C(=O)NCC
InChIInChI=1S/C23H31N3O4S/c1-4-6-10-25(23(28)24-5-2)15-22(27)26(14-21-17(3)9-11-31-21)13-18-7-8-19-20(12-18)30-16-29-19/h7-9,11-12H,4-6,10,13-16H2,1-3H3,(H,24,28)
InChIKeyXFHNIBPQSSNWSF-UHFFFAOYSA-N
XLogP4.15
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(propyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4041526
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3494368
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3483826
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide
CID 4046332
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)carbamoyl-propan-2-ylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3634212
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide
CID 3341108
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2R)-2-methylbutyl]cyclopropanecarboxamide
CID 92962711
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93114632
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 3367996
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylcyclopropanecarboxamide
CID 4539835
2-[ethylcarbamoyl(2-morpholin-4-ylethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3649853
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)cyclopentanecarboxamide
CID 4032304

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3657187) is N-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is CCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1sccc1C)C(=O)NCC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is XFHNIBPQSSNWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-4-6-10-25(23(28)24-5-2)15-22(27)26(14-21-17(3)9-11-31-21)13-18-7-8-19-20(12-18)30-16-29-19/h7-9,11-12H,4-6,10,13-16H2,1-3H3,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 445.59 g/mol, XLogP of 4.15, 10 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-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3657187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).