N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylsulfanylbenzamide

C21H23NO3S — CID 112806079

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C21H23NO3S/c1-26-19-7-3-2-6-16(19)20(23)22-21(10-4-5-11-21)15-8-9-17-18(14-15)25-13-12-24-17/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,22,23)
InChIKeyLRBOHEKXMJAVEJ-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.38
Rot. Bonds4

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylsulfanylbenzamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylsulfanylbenzamide (PubChem CID 112806079) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylsulfanylbenzamide
PubChem CID112806079
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)NC1(c2ccc3c(c2)OCCO3)CCCC1
InChIInChI=1S/C21H23NO3S/c1-26-19-7-3-2-6-16(19)20(23)22-21(10-4-5-11-21)15-8-9-17-18(14-15)25-13-12-24-17/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,22,23)
InChIKeyLRBOHEKXMJAVEJ-UHFFFAOYSA-N
XLogP4.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]benzamide
CID 113091248
5-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylbenzamide;hydrochloride
CID 120619239
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylsulfanylbenzamide
CID 42125647
N-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]-2-methylsulfanylbenzamide
CID 124892264
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-3-hydroxy-3-phenylbutanamide
CID 126793335
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]-2,2-diphenylacetamide
CID 113091265
3-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]benzamide
CID 113091256
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-pyridin-2-ylsulfanylacetamide
CID 41479313
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]propanamide
CID 113091236
N-[1-(aminomethyl)cyclopentyl]-2-methylsulfanylbenzamide
CID 79217970
N-[1-(4-chlorophenyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46966635
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-quinolin-4-ylsulfanylacetamide
CID 56583238

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylsulfanylbenzamide (CID 112806079) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)NC1(c2ccc3c(c2)OCCO3)CCCC1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylsulfanylbenzamide?
The InChIKey is LRBOHEKXMJAVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-26-19-7-3-2-6-16(19)20(23)22-21(10-4-5-11-21)15-8-9-17-18(14-15)25-13-12-24-17/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,22,23).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylsulfanylbenzamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylsulfanylbenzamide has a molecular weight of 369.49 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 112806079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).