3-[4-[3-methoxy-4-(1,3-thiazol-2-ylamino)phenyl]triazol-1-yl]-1-(3,3,3-trifluoropropyl)-4,5-dihydro-3H-1-benzazepin-2-one

C25H23F3N6O2S — CID 91130038

IUPAC3-[4-[3-methoxy-4-(1,3-thiazol-2-ylamino)phenyl]triazol-1-yl]-1-(3,3,3-trifluoropropyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1cc(-c2cn(C3CCc4ccccc4N(CCC(F)(F)F)C3=O)nn2)ccc1Nc1nccs1
InChIInChI=1S/C25H23F3N6O2S/c1-36-22-14-17(6-8-18(22)30-24-29-11-13-37-24)19-15-34(32-31-19)21-9-7-16-4-2-3-5-20(16)33(23(21)35)12-10-25(26,27)28/h2-6,8,11,13-15,21H,7,9-10,12H2,1H3,(H,29,30)
InChIKeyKVLCDRLBXVYHBL-UHFFFAOYSA-N
MW528.56 g/mol
LogP5.63
Rot. Bonds7

About 3-[4-[3-methoxy-4-(1,3-thiazol-2-ylamino)phenyl]triazol-1-yl]-1-(3,3,3-trifluoropropyl)-4,5-dihydro-3H-1-benzazepin-2-one

3-[4-[3-methoxy-4-(1,3-thiazol-2-ylamino)phenyl]triazol-1-yl]-1-(3,3,3-trifluoropropyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 91130038) has the molecular formula C25H23F3N6O2S and a molecular weight of 528.56 g/mol. Its IUPAC name is 3-[4-[3-methoxy-4-(1,3-thiazol-2-ylamino)phenyl]triazol-1-yl]-1-(3,3,3-trifluoropropyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name3-[4-[3-methoxy-4-(1,3-thiazol-2-ylamino)phenyl]triazol-1-yl]-1-(3,3,3-trifluoropropyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID91130038
Molecular FormulaC25H23F3N6O2S
Molecular Weight528.56 g/mol
Exact Mass528.16
IUPAC Name3-[4-[3-methoxy-4-(1,3-thiazol-2-ylamino)phenyl]triazol-1-yl]-1-(3,3,3-trifluoropropyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1cc(-c2cn(C3CCc4ccccc4N(CCC(F)(F)F)C3=O)nn2)ccc1Nc1nccs1
InChIInChI=1S/C25H23F3N6O2S/c1-36-22-14-17(6-8-18(22)30-24-29-11-13-37-24)19-15-34(32-31-19)21-9-7-16-4-2-3-5-20(16)33(23(21)35)12-10-25(26,27)28/h2-6,8,11,13-15,21H,7,9-10,12H2,1H3,(H,29,30)
InChIKeyKVLCDRLBXVYHBL-UHFFFAOYSA-N
XLogP5.63
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.56
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-[3-methoxy-4-(1,3-thiazol-2-ylamino)phenyl]triazol-1-yl]-1-(3,3,3-trifluoropropyl)-4,5-dihydro-3H-1-benzazepin-2-one with MolForge

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Related Compounds

3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2-methylprop-2-enyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472613
7-chloro-3-[4-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472676
6-fluoro-3-[4-[3-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 58063570
6-fluoro-3-[4-[3-methoxy-4-(2-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472526
3-[4-[4-(4-ethoxyphenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 58063580
3-[4-[4-(3-aminophenyl)-3-methoxyphenyl]triazol-1-yl]-6-fluoro-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 58063623
(3R)-7-fluoro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472563
(3S)-6,8-difluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472480
(3S)-7-chloro-3-[4-[4-(4-methylimidazol-1-yl)-3-(2,2,2-trifluoroethoxy)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472606
(5R)-5-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-3-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-3-benzazepin-4-one
CID 70275556
(3S)-7-chloro-3-[4-[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 59472777
3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-6,6-dimethyl-1-(2,2,2-trifluoroethyl)azepan-2-one
CID 59472585

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methoxy-4-(1,3-thiazol-2-ylamino)phenyl]triazol-1-yl]-1-(3,3,3-trifluoropropyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 3-[4-[3-methoxy-4-(1,3-thiazol-2-ylamino)phenyl]triazol-1-yl]-1-(3,3,3-trifluoropropyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 91130038) is 3-[4-[3-methoxy-4-(1,3-thiazol-2-ylamino)phenyl]triazol-1-yl]-1-(3,3,3-trifluoropropyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 3-[4-[3-methoxy-4-(1,3-thiazol-2-ylamino)phenyl]triazol-1-yl]-1-(3,3,3-trifluoropropyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 3-[4-[3-methoxy-4-(1,3-thiazol-2-ylamino)phenyl]triazol-1-yl]-1-(3,3,3-trifluoropropyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1cc(-c2cn(C3CCc4ccccc4N(CCC(F)(F)F)C3=O)nn2)ccc1Nc1nccs1.
What is the InChIKey of 3-[4-[3-methoxy-4-(1,3-thiazol-2-ylamino)phenyl]triazol-1-yl]-1-(3,3,3-trifluoropropyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is KVLCDRLBXVYHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2S/c1-36-22-14-17(6-8-18(22)30-24-29-11-13-37-24)19-15-34(32-31-19)21-9-7-16-4-2-3-5-20(16)33(23(21)35)12-10-25(26,27)28/h2-6,8,11,13-15,21H,7,9-10,12H2,1H3,(H,29,30).
What are the key properties of 3-[4-[3-methoxy-4-(1,3-thiazol-2-ylamino)phenyl]triazol-1-yl]-1-(3,3,3-trifluoropropyl)-4,5-dihydro-3H-1-benzazepin-2-one?
3-[4-[3-methoxy-4-(1,3-thiazol-2-ylamino)phenyl]triazol-1-yl]-1-(3,3,3-trifluoropropyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 528.56 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-methoxy-4-(1,3-thiazol-2-ylamino)phenyl]triazol-1-yl]-1-(3,3,3-trifluoropropyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 91130038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).