N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

C21H20N2O3S2 — CID 55504128

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)NCC2COc3ccccc3O2)cs1
InChIInChI=1S/C21H20N2O3S2/c1-14-23-15(12-27-14)13-28-20-9-5-2-6-17(20)21(24)22-10-16-11-25-18-7-3-4-8-19(18)26-16/h2-9,12,16H,10-11,13H2,1H3,(H,22,24)
InChIKeyXLRGBCZOSUDNLM-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.31
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 55504128) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
PubChem CID55504128
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCc1nc(CSc2ccccc2C(=O)NCC2COc3ccccc3O2)cs1
InChIInChI=1S/C21H20N2O3S2/c1-14-23-15(12-27-14)13-28-20-9-5-2-6-17(20)21(24)22-10-16-11-25-18-7-3-4-8-19(18)26-16/h2-9,12,16H,10-11,13H2,1H3,(H,22,24)
InChIKeyXLRGBCZOSUDNLM-UHFFFAOYSA-N
XLogP4.31
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51339938
N-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 47140365
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245321
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245322
N-[2-(methylamino)propyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 120826597
N-(1-hydroxypropan-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 78857346
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 40620788
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
CID 31309321
2-[2-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]ethylsulfanyl]acetic acid
CID 119241424
5-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]pentanoic acid
CID 119234181
N-(2-amino-2-ethylbutyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide;dihydrochloride
CID 119639859
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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 55504128) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is Cc1nc(CSc2ccccc2C(=O)NCC2COc3ccccc3O2)cs1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is XLRGBCZOSUDNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-14-23-15(12-27-14)13-28-20-9-5-2-6-17(20)21(24)22-10-16-11-25-18-7-3-4-8-19(18)26-16/h2-9,12,16H,10-11,13H2,1H3,(H,22,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 412.54 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 55504128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).