N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide

C20H17ClF3N3O2S — CID 112776102

IUPACN-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
SMILESO=C(COc1ncnc2sc3c(c12)CCCCC3)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C20H17ClF3N3O2S/c21-13-7-4-6-12(20(22,23)24)17(13)27-15(28)9-29-18-16-11-5-2-1-3-8-14(11)30-19(16)26-10-25-18/h4,6-7,10H,1-3,5,8-9H2,(H,27,28)
InChIKeyANMQQCYIWDVVGS-UHFFFAOYSA-N
MW455.89 g/mol
LogP5.65
Rot. Bonds4

About N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide

N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide (PubChem CID 112776102) has the molecular formula C20H17ClF3N3O2S and a molecular weight of 455.89 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide.

Molecular Properties

Compound NameN-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
PubChem CID112776102
Molecular FormulaC20H17ClF3N3O2S
Molecular Weight455.89 g/mol
Exact Mass455.07
IUPAC NameN-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
SMILESO=C(COc1ncnc2sc3c(c12)CCCCC3)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C20H17ClF3N3O2S/c21-13-7-4-6-12(20(22,23)24)17(13)27-15(28)9-29-18-16-11-5-2-1-3-8-14(11)30-19(16)26-10-25-18/h4,6-7,10H,1-3,5,8-9H2,(H,27,28)
InChIKeyANMQQCYIWDVVGS-UHFFFAOYSA-N
XLogP5.65
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-ethyl-6-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776044
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-4-yl)acetamide
CID 112772865
N-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2484032
N-(2-methylphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776065
N-(3-chloro-4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2365209
N-(2-chloro-5-nitrophenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776094
N-cyclopentyl-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776080
methyl 2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4015521
4-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetyl]amino]benzamide
CID 2705494
N-(4-chloro-2-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 5108143
N-ethyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2704385
4-[(2,6-dichlorophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4562047

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide?
The IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide (CID 112776102) is N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide.
What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide?
The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide is O=C(COc1ncnc2sc3c(c12)CCCCC3)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide?
The InChIKey is ANMQQCYIWDVVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2S/c21-13-7-4-6-12(20(22,23)24)17(13)27-15(28)9-29-18-16-11-5-2-1-3-8-14(11)30-19(16)26-10-25-18/h4,6-7,10H,1-3,5,8-9H2,(H,27,28).
What are the key properties of N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide?
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide has a molecular weight of 455.89 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(trifluoromethyl)phenyl]-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide is sourced from PubChem (CID 112776102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).