N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide

C15H16F3N3O4S — CID 78497147

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide
SMILESO=C(CSC1NC(=O)CC(C(F)(F)F)N1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H16F3N3O4S/c16-15(17,18)11-6-12(22)21-14(20-11)26-7-13(23)19-8-1-2-9-10(5-8)25-4-3-24-9/h1-2,5,11,14,20H,3-4,6-7H2,(H,19,23)(H,21,22)
InChIKeyDPQVLILHTSFXMG-UHFFFAOYSA-N
MW391.37 g/mol
LogP1.45
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide (PubChem CID 78497147) has the molecular formula C15H16F3N3O4S and a molecular weight of 391.37 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide
PubChem CID78497147
Molecular FormulaC15H16F3N3O4S
Molecular Weight391.37 g/mol
Exact Mass391.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide
SMILESO=C(CSC1NC(=O)CC(C(F)(F)F)N1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H16F3N3O4S/c16-15(17,18)11-6-12(22)21-14(20-11)26-7-13(23)19-8-1-2-9-10(5-8)25-4-3-24-9/h1-2,5,11,14,20H,3-4,6-7H2,(H,19,23)(H,21,22)
InChIKeyDPQVLILHTSFXMG-UHFFFAOYSA-N
XLogP1.45
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 78208831
N-(1,3-benzodioxol-5-yl)-2-[(4-oxo-6-phenyl-1,3-diazinan-2-yl)sulfanyl]acetamide
CID 78232073
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)azetidin-1-yl]acetamide
CID 163357043
2-(cyclopropylmethylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;hydrochloride
CID 119669227
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 11883474
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidin-4-yl]propanamide
CID 45238770
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methylpiperidin-4-yl)acetamide
CID 95969590
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dioxoimidazolidin-4-yl)acetamide
CID 110698561
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]amino]-N-methylacetamide
CID 8771944
2-(3,4-difluorophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7737032
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide (CID 78497147) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide is O=C(CSC1NC(=O)CC(C(F)(F)F)N1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide?
The InChIKey is DPQVLILHTSFXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O4S/c16-15(17,18)11-6-12(22)21-14(20-11)26-7-13(23)19-8-1-2-9-10(5-8)25-4-3-24-9/h1-2,5,11,14,20H,3-4,6-7H2,(H,19,23)(H,21,22).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide has a molecular weight of 391.37 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-oxo-6-(trifluoromethyl)-1,3-diazinan-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 78497147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).