N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C21H17F3N2O3S — CID 16579318

IUPACN-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H17F3N2O3S/c22-21(23,24)15-4-1-3-13(9-15)10-16-12-25-20(30-16)26-19(27)14-5-6-17-18(11-14)29-8-2-7-28-17/h1,3-6,9,11-12H,2,7-8,10H2,(H,25,26,27)
InChIKeyXMTCOMMJZQUPSV-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.17
Rot. Bonds4

About N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 16579318) has the molecular formula C21H17F3N2O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID16579318
Molecular FormulaC21H17F3N2O3S
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC NameN-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESO=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H17F3N2O3S/c22-21(23,24)15-4-1-3-13(9-15)10-16-12-25-20(30-16)26-19(27)14-5-6-17-18(11-14)29-8-2-7-28-17/h1,3-6,9,11-12H,2,7-8,10H2,(H,25,26,27)
InChIKeyXMTCOMMJZQUPSV-UHFFFAOYSA-N
XLogP5.17
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 16579318) is N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is O=C(Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is XMTCOMMJZQUPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S/c22-21(23,24)15-4-1-3-13(9-15)10-16-12-25-20(30-16)26-19(27)14-5-6-17-18(11-14)29-8-2-7-28-17/h1,3-6,9,11-12H,2,7-8,10H2,(H,25,26,27).
What are the key properties of N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 434.44 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 16579318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).