N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

C19H17F3N4O3S2 — CID 29440436

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCn1c(SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)nnc1C(F)(F)F
InChIInChI=1S/C19H17F3N4O3S2/c1-25-17(19(20,21)22)23-24-18(25)31-11-16(27)26(10-13-3-2-8-30-13)12-4-5-14-15(9-12)29-7-6-28-14/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyXCDVISBWTKEIHT-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.99
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 29440436) has the molecular formula C19H17F3N4O3S2 and a molecular weight of 470.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID29440436
Molecular FormulaC19H17F3N4O3S2
Molecular Weight470.50 g/mol
Exact Mass470.07
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCn1c(SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)nnc1C(F)(F)F
InChIInChI=1S/C19H17F3N4O3S2/c1-25-17(19(20,21)22)23-24-18(25)31-11-16(27)26(10-13-3-2-8-30-13)12-4-5-14-15(9-12)29-7-6-28-14/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyXCDVISBWTKEIHT-UHFFFAOYSA-N
XLogP3.99
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 39708928
2-benzylsulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 27995034
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thieno[3,2-d]pyrimidin-4-ylsulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 34253102
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17445915
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(tetrazol-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 17430300
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 30781467
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-morpholin-4-ium-4-yl-N-(thiophen-2-ylmethyl)acetamide
CID 8009424
trans-(1S,2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 98967129
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-fluoro-7-methyl-1,1,3-trioxo-1,2-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 166351857
(3S)-3-acetamido-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-thiophen-2-yl-N-(thiophen-2-ylmethyl)propanamide
CID 29492949
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(9-oxoacridin-10-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 30019003
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-N-(thiophen-2-ylmethyl)benzotriazole-5-carboxamide
CID 39708852

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 29440436) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is Cn1c(SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)nnc1C(F)(F)F.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is XCDVISBWTKEIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3S2/c1-25-17(19(20,21)22)23-24-18(25)31-11-16(27)26(10-13-3-2-8-30-13)12-4-5-14-15(9-12)29-7-6-28-14/h2-5,8-9H,6-7,10-11H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 470.50 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 29440436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).