N-[3,5-bis(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine

C20H14F6N2O2S — CID 2746852

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
SMILESFC(F)(F)c1cc(Nc2ncc(-c3ccc4c(c3)OCCCO4)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H14F6N2O2S/c21-19(22,23)12-7-13(20(24,25)26)9-14(8-12)28-18-27-10-17(31-18)11-2-3-15-16(6-11)30-5-1-4-29-15/h2-3,6-10H,1,4-5H2,(H,27,28)
InChIKeyMRECVJSQUKLLJY-UHFFFAOYSA-N
MW460.40 g/mol
LogP6.75
Rot. Bonds3

About N-[3,5-bis(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine

N-[3,5-bis(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine (PubChem CID 2746852) has the molecular formula C20H14F6N2O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
PubChem CID2746852
Molecular FormulaC20H14F6N2O2S
Molecular Weight460.40 g/mol
Exact Mass460.07
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
SMILESFC(F)(F)c1cc(Nc2ncc(-c3ccc4c(c3)OCCCO4)s2)cc(C(F)(F)F)c1
InChIInChI=1S/C20H14F6N2O2S/c21-19(22,23)12-7-13(20(24,25)26)9-14(8-12)28-18-27-10-17(31-18)11-2-3-15-16(6-11)30-5-1-4-29-15/h2-3,6-10H,1,4-5H2,(H,27,28)
InChIKeyMRECVJSQUKLLJY-UHFFFAOYSA-N
XLogP6.75
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide
CID 46907686
N-(3-chlorophenyl)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine
CID 2746850
N-(4-Fluorophenyl)-5-(3-methoxyphenyl)-1,3-thiazol-2-amine
CID 627205
N-[4-pentoxy-3-(trifluoromethyl)phenyl]-5-phenyl-1,3-thiazol-2-amine
CID 58791513
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 58911036
5-{4-[(4-fluorobenzyl)oxy]phenyl}-N-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 4396400
N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 16579318
1-[[4-(Difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(5-phenyl-1,3-thiazol-2-yl)urea
CID 60486347
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 84431297
N-[2-(4-ethoxyphenyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 84432034
N-[2-(4-propoxyphenyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 84432035
N-[2-(4-propan-2-yloxyphenyl)-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 84432036

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine (CID 2746852) is N-[3,5-bis(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine is FC(F)(F)c1cc(Nc2ncc(-c3ccc4c(c3)OCCCO4)s2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
The InChIKey is MRECVJSQUKLLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N2O2S/c21-19(22,23)12-7-13(20(24,25)26)9-14(8-12)28-18-27-10-17(31-18)11-2-3-15-16(6-11)30-5-1-4-29-15/h2-3,6-10H,1,4-5H2,(H,27,28).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine?
N-[3,5-bis(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine has a molecular weight of 460.40 g/mol, XLogP of 6.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 2746852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).