N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide

C25H28N2O5S — CID 4046332

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide
SMILESCCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1sccc1C)C(=O)c1ccco1
InChIInChI=1S/C25H28N2O5S/c1-3-4-10-26(25(29)21-6-5-11-30-21)16-24(28)27(15-23-18(2)9-12-33-23)14-19-7-8-20-22(13-19)32-17-31-20/h5-9,11-13H,3-4,10,14-17H2,1-2H3
InChIKeyCGLDBCZQGWMLRY-UHFFFAOYSA-N
MW468.58 g/mol
LogP4.85
Rot. Bonds10

About N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide

N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide (PubChem CID 4046332) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide
PubChem CID4046332
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide
SMILESCCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1sccc1C)C(=O)c1ccco1
InChIInChI=1S/C25H28N2O5S/c1-3-4-10-26(25(29)21-6-5-11-30-21)16-24(28)27(15-23-18(2)9-12-33-23)14-19-7-8-20-22(13-19)32-17-31-20/h5-9,11-13H,3-4,10,14-17H2,1-2H3
InChIKeyCGLDBCZQGWMLRY-UHFFFAOYSA-N
XLogP4.85
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
CID 42779255
N-(1,3-benzodioxol-5-ylmethyl)-2-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3657187
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(propan-2-yl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3483826
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3494368
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]-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]-N-(cyclopropylmethyl)-4-methylbenzamide
CID 3341108
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 93114623
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]-N-cyclohexylcyclopropanecarboxamide
CID 4539835
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-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide (CID 4046332) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide is CCCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1sccc1C)C(=O)c1ccco1.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide?
The InChIKey is CGLDBCZQGWMLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-3-4-10-26(25(29)21-6-5-11-30-21)16-24(28)27(15-23-18(2)9-12-33-23)14-19-7-8-20-22(13-19)32-17-31-20/h5-9,11-13H,3-4,10,14-17H2,1-2H3.
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide?
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 4.85, 10 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-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide is sourced from PubChem (CID 4046332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).