1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4,7-triazecan-8-one

C20H21F3N4O4S — CID 154786908

IUPAC1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4,7-triazecan-8-one
SMILESO=C1CCN(C(=O)C2=COCCO2)CCN(c2nc3cc(C(F)(F)F)ccc3s2)CCN1
InChIInChI=1S/C20H21F3N4O4S/c21-20(22,23)13-1-2-16-14(11-13)25-19(32-16)27-6-4-24-17(28)3-5-26(7-8-27)18(29)15-12-30-9-10-31-15/h1-2,11-12H,3-10H2,(H,24,28)
InChIKeyJKBOYGUOZVACTH-UHFFFAOYSA-N
MW470.47 g/mol
LogP2.36
Rot. Bonds2

About 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4,7-triazecan-8-one

1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4,7-triazecan-8-one (PubChem CID 154786908) has the molecular formula C20H21F3N4O4S and a molecular weight of 470.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4,7-triazecan-8-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4,7-triazecan-8-one
PubChem CID154786908
Molecular FormulaC20H21F3N4O4S
Molecular Weight470.47 g/mol
Exact Mass470.12
IUPAC Name1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4,7-triazecan-8-one
SMILESO=C1CCN(C(=O)C2=COCCO2)CCN(c2nc3cc(C(F)(F)F)ccc3s2)CCN1
InChIInChI=1S/C20H21F3N4O4S/c21-20(22,23)13-1-2-16-14(11-13)25-19(32-16)27-6-4-24-17(28)3-5-26(7-8-27)18(29)15-12-30-9-10-31-15/h1-2,11-12H,3-10H2,(H,24,28)
InChIKeyJKBOYGUOZVACTH-UHFFFAOYSA-N
XLogP2.36
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]-1,4,7-triazecan-8-one
CID 154784544
(3-methyl-1,2-oxazol-5-yl)-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone
CID 133319033
3-chloro-5-[1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-8-oxo-1,4,7-triazecan-4-yl]-1,2-thiazole-4-carbonitrile
CID 167783563
N-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetamide
CID 71996631
[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 7615282
cyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone
CID 86797984
5-[(3S)-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
CID 100758069
2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 133318192
methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate
CID 133398933
2-[4-(methoxymethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole
CID 133342919
(4-tert-butylphenyl)-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16874785
N-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-3-carboxamide
CID 133321824

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4,7-triazecan-8-one?
The IUPAC name of 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4,7-triazecan-8-one (CID 154786908) is 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4,7-triazecan-8-one.
What is the SMILES notation for 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4,7-triazecan-8-one?
The canonical SMILES for 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4,7-triazecan-8-one is O=C1CCN(C(=O)C2=COCCO2)CCN(c2nc3cc(C(F)(F)F)ccc3s2)CCN1.
What is the InChIKey of 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4,7-triazecan-8-one?
The InChIKey is JKBOYGUOZVACTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O4S/c21-20(22,23)13-1-2-16-14(11-13)25-19(32-16)27-6-4-24-17(28)3-5-26(7-8-27)18(29)15-12-30-9-10-31-15/h1-2,11-12H,3-10H2,(H,24,28).
What are the key properties of 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4,7-triazecan-8-one?
1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4,7-triazecan-8-one has a molecular weight of 470.47 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-dioxine-5-carbonyl)-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,4,7-triazecan-8-one is sourced from PubChem (CID 154786908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).