4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C20H16F3N3O3S — CID 58601006

IUPAC4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1csc(N2CCOc3c(C(=O)Nc4ccc(OC(F)(F)F)cc4)cccc32)n1
InChIInChI=1S/C20H16F3N3O3S/c1-12-11-30-19(24-12)26-9-10-28-17-15(3-2-4-16(17)26)18(27)25-13-5-7-14(8-6-13)29-20(21,22)23/h2-8,11H,9-10H2,1H3,(H,25,27)
InChIKeyBHCMISONYYNALS-UHFFFAOYSA-N
MW435.43 g/mol
LogP5.13
Rot. Bonds4

About 4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 58601006) has the molecular formula C20H16F3N3O3S and a molecular weight of 435.43 g/mol. Its IUPAC name is 4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID58601006
Molecular FormulaC20H16F3N3O3S
Molecular Weight435.43 g/mol
Exact Mass435.09
IUPAC Name4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCc1csc(N2CCOc3c(C(=O)Nc4ccc(OC(F)(F)F)cc4)cccc32)n1
InChIInChI=1S/C20H16F3N3O3S/c1-12-11-30-19(24-12)26-9-10-28-17-15(3-2-4-16(17)26)18(27)25-13-5-7-14(8-6-13)29-20(21,22)23/h2-8,11H,9-10H2,1H3,(H,25,27)
InChIKeyBHCMISONYYNALS-UHFFFAOYSA-N
XLogP5.13
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.43
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600762
4-(4-methyl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 67072098
N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600848
N-(4-tert-butylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11705165
N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 70662636
4-(5-methyl-2-pyridinyl)-N-(4-propoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11596544
(3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600956
(3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide
CID 58600769
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600805
1-[5-chloro-6-[8-[[4-(trifluoromethyl)phenyl]carbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-pyridinyl]ethyl (2R)-2-phenylpropanoate
CID 67072044
1-N,2-N,3-N-tris[4-(trifluoromethoxy)phenyl]benzene-1,2,3-tricarboxamide
CID 142144730
4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600940

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 58601006) is 4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is Cc1csc(N2CCOc3c(C(=O)Nc4ccc(OC(F)(F)F)cc4)cccc32)n1.
What is the InChIKey of 4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is BHCMISONYYNALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S/c1-12-11-30-19(24-12)26-9-10-28-17-15(3-2-4-16(17)26)18(27)25-13-5-7-14(8-6-13)29-20(21,22)23/h2-8,11H,9-10H2,1H3,(H,25,27).
What are the key properties of 4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 435.43 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 58601006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).