2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide

C23H26N2O4S — CID 166200591

IUPAC2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide
SMILESNC(=O)c1ccccc1SCC(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C23H26N2O4S/c24-22(27)17-5-1-2-6-20(17)30-14-21(26)25-15-23(9-3-4-10-23)16-7-8-18-19(13-16)29-12-11-28-18/h1-2,5-8,13H,3-4,9-12,14-15H2,(H2,24,27)(H,25,26)
InChIKeyGQVVXJQELXZBQU-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.28
Rot. Bonds7

About 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide

2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide (PubChem CID 166200591) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide.

Molecular Properties

Compound Name2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide
PubChem CID166200591
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide
SMILESNC(=O)c1ccccc1SCC(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C23H26N2O4S/c24-22(27)17-5-1-2-6-20(17)30-14-21(26)25-15-23(9-3-4-10-23)16-7-8-18-19(13-16)29-12-11-28-18/h1-2,5-8,13H,3-4,9-12,14-15H2,(H2,24,27)(H,25,26)
InChIKeyGQVVXJQELXZBQU-UHFFFAOYSA-N
XLogP3.28
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide with MolForge

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Related Compounds

N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55527249
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-3-methylbutanamide
CID 51283138
4-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]pentanamide;hydrochloride
CID 120559506
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclopentane-1-carboxamide
CID 119275364
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 55470208
1-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]cyclohexane-1-carboxamide
CID 119275374
2-(cyclopropylmethylamino)-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]acetamide;hydrochloride
CID 119697130
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)oxan-4-yl]methyl]-3,3-diphenylpropanamide
CID 1076277
N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 27907978
2-amino-N-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]acetamide
CID 119303765
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-phenylcyclohexyl)methyl]acetamide
CID 46405004
3-amino-N-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]benzamide
CID 119697137

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide?
The IUPAC name of 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide (CID 166200591) is 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide.
What is the SMILES notation for 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide?
The canonical SMILES for 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide is NC(=O)c1ccccc1SCC(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1.
What is the InChIKey of 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide?
The InChIKey is GQVVXJQELXZBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c24-22(27)17-5-1-2-6-20(17)30-14-21(26)25-15-23(9-3-4-10-23)16-7-8-18-19(13-16)29-12-11-28-18/h1-2,5-8,13H,3-4,9-12,14-15H2,(H2,24,27)(H,25,26).
What are the key properties of 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide?
2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide has a molecular weight of 426.54 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamino]-2-oxoethyl]sulfanylbenzamide is sourced from PubChem (CID 166200591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).