N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide

C26H26N2O4S — CID 42776366

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cccs2)C2CC2)cc1
InChIInChI=1S/C26H26N2O4S/c1-18-4-7-20(8-5-18)26(30)28(21-9-10-21)16-25(29)27(15-22-3-2-12-33-22)14-19-6-11-23-24(13-19)32-17-31-23/h2-8,11-13,21H,9-10,14-17H2,1H3
InChIKeyBFDCGCMVRZDHCC-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.62
Rot. Bonds8

About N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 42776366) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
PubChem CID42776366
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cccs2)C2CC2)cc1
InChIInChI=1S/C26H26N2O4S/c1-18-4-7-20(8-5-18)26(30)28(21-9-10-21)16-25(29)27(15-22-3-2-12-33-22)14-19-6-11-23-24(13-19)32-17-31-23/h2-8,11-13,21H,9-10,14-17H2,1H3
InChIKeyBFDCGCMVRZDHCC-UHFFFAOYSA-N
XLogP4.62
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[acetyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 4164485
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-nitrobenzamide
CID 4258861
N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4689838
N-cyclopropyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4555589
N-(1,3-benzodioxol-5-ylmethyl)-2-[cyclopropyl-[(4-methylsulfanylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4172000
N-cyclopropyl-4-ethyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 4694387
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)carbamoyl-cyclopropylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 1028772
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methoxybenzamide
CID 5145973
4-butyl-N-cyclopropyl-N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]benzamide
CID 5207803
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylnaphthalene-2-carboxamide
CID 4188011
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3627767
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 4565380

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide (CID 42776366) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)N(CC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cccs2)C2CC2)cc1.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is BFDCGCMVRZDHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-18-4-7-20(8-5-18)26(30)28(21-9-10-21)16-25(29)27(15-22-3-2-12-33-22)14-19-6-11-23-24(13-19)32-17-31-23/h2-8,11-13,21H,9-10,14-17H2,1H3.
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide?
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 462.57 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 42776366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).