4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

C20H17F3N4O2S — CID 134805562

IUPAC4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCc1nc(CN2Cc3nc(Nc4ccc(C(F)(F)F)cc4)ccc3OCC2=O)cs1
InChIInChI=1S/C20H17F3N4O2S/c1-12-24-15(11-30-12)8-27-9-16-17(29-10-19(27)28)6-7-18(26-16)25-14-4-2-13(3-5-14)20(21,22)23/h2-7,11H,8-10H2,1H3,(H,25,26)
InChIKeyZNJZDRNESRMEMN-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.53
Rot. Bonds4

About 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one

4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (PubChem CID 134805562) has the molecular formula C20H17F3N4O2S and a molecular weight of 434.44 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
PubChem CID134805562
Molecular FormulaC20H17F3N4O2S
Molecular Weight434.44 g/mol
Exact Mass434.10
IUPAC Name4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
SMILESCc1nc(CN2Cc3nc(Nc4ccc(C(F)(F)F)cc4)ccc3OCC2=O)cs1
InChIInChI=1S/C20H17F3N4O2S/c1-12-24-15(11-30-12)8-27-9-16-17(29-10-19(27)28)6-7-18(26-16)25-14-4-2-13(3-5-14)20(21,22)23/h2-7,11H,8-10H2,1H3,(H,25,26)
InChIKeyZNJZDRNESRMEMN-UHFFFAOYSA-N
XLogP4.53
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-phenyl-5H-pyrido[2,3-f][1,4]oxazepin-3-one
CID 134810645
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-(1H-pyrazol-4-yl)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
CID 134810761
7-(3-fluoro-4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
CID 134806905
7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrido[2,3-f][1,4]oxazepin-3-one
CID 134808943
4-[(2-methylphenyl)methyl]-7-(pyridin-4-ylmethylamino)-5H-pyrido[2,3-f][1,4]oxazepin-3-one
CID 134807982
2-methyl-4-[[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,3-thiazole
CID 31841346
9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155836446
2-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 30253728
2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(trifluoromethyl)-1,4-benzothiazin-3-one
CID 126475404
1-[3-ethyl-6-[4-(trifluoromethyl)anilino]-2-pyridinyl]ethanone
CID 150300315
3-[(2-methyl-1,3-thiazol-4-yl)methyl]imidazolidine-2,4-dione
CID 103601183
3-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-2,5-dione
CID 64966457

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one (CID 134805562) is 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is Cc1nc(CN2Cc3nc(Nc4ccc(C(F)(F)F)cc4)ccc3OCC2=O)cs1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
The InChIKey is ZNJZDRNESRMEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S/c1-12-24-15(11-30-12)8-27-9-16-17(29-10-19(27)28)6-7-18(26-16)25-14-4-2-13(3-5-14)20(21,22)23/h2-7,11H,8-10H2,1H3,(H,25,26).
What are the key properties of 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one?
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one has a molecular weight of 434.44 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-4-yl)methyl]-7-[4-(trifluoromethyl)anilino]-5H-pyrido[2,3-f][1,4]oxazepin-3-one is sourced from PubChem (CID 134805562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).