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

C26H32N2O4S — CID 4539835

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylcyclopropanecarboxamide
SMILESCc1ccsc1CN(Cc1ccc2c(c1)OCO2)C(=O)CN(C(=O)C1CC1)C1CCCCC1
InChIInChI=1S/C26H32N2O4S/c1-18-11-12-33-24(18)15-27(14-19-7-10-22-23(13-19)32-17-31-22)25(29)16-28(26(30)20-8-9-20)21-5-3-2-4-6-21/h7,10-13,20-21H,2-6,8-9,14-17H2,1H3
InChIKeyMMWKLKQUHUVSLS-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.89
Rot. Bonds8

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

N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylcyclopropanecarboxamide (PubChem CID 4539835) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylcyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylcyclopropanecarboxamide
PubChem CID4539835
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylcyclopropanecarboxamide
SMILESCc1ccsc1CN(Cc1ccc2c(c1)OCO2)C(=O)CN(C(=O)C1CC1)C1CCCCC1
InChIInChI=1S/C26H32N2O4S/c1-18-11-12-33-24(18)15-27(14-19-7-10-22-23(13-19)32-17-31-22)25(29)16-28(26(30)20-8-9-20)21-5-3-2-4-6-21/h7,10-13,20-21H,2-6,8-9,14-17H2,1H3
InChIKeyMMWKLKQUHUVSLS-UHFFFAOYSA-N
XLogP4.89
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 1028646
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-(oxolan-2-ylmethyl)cyclopentanecarboxamide
CID 4032304
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)cyclopentanecarboxamide
CID 5039018
2-[benzenesulfonyl(cyclopropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3311643
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide
CID 3341108
N-(1,3-benzodioxol-5-ylmethyl)-2-[ethylcarbamoyl(propyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4041526
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-cyclopropylcyclopropanecarboxamide
CID 1058880
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-(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-[butyl(ethylcarbamoyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3657187
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CID 42723770

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-cyclohexylcyclopropanecarboxamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylcyclopropanecarboxamide (CID 4539835) is N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylcyclopropanecarboxamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylcyclopropanecarboxamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylcyclopropanecarboxamide is Cc1ccsc1CN(Cc1ccc2c(c1)OCO2)C(=O)CN(C(=O)C1CC1)C1CCCCC1.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylcyclopropanecarboxamide?
The InChIKey is MMWKLKQUHUVSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-18-11-12-33-24(18)15-27(14-19-7-10-22-23(13-19)32-17-31-22)25(29)16-28(26(30)20-8-9-20)21-5-3-2-4-6-21/h7,10-13,20-21H,2-6,8-9,14-17H2,1H3.
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylcyclopropanecarboxamide?
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylcyclopropanecarboxamide has a molecular weight of 468.62 g/mol, XLogP of 4.89, 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-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-cyclohexylcyclopropanecarboxamide is sourced from PubChem (CID 4539835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).