propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate

C22H25FN2O3S — CID 160570003

IUPACpropan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate
SMILESCc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3snc(C)c3C(C)(C)C2)ccc1F
InChIInChI=1S/C22H25FN2O3S/c1-12(2)28-21(27)16-10-25(20(26)15-7-8-17(23)13(3)9-15)11-22(5,6)18-14(4)24-29-19(16)18/h7-10,12H,11H2,1-6H3
InChIKeyLNSOKUMHBPAYPL-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.63
Rot. Bonds3

About propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate

propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate (PubChem CID 160570003) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate
PubChem CID160570003
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Namepropan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate
SMILESCc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3snc(C)c3C(C)(C)C2)ccc1F
InChIInChI=1S/C22H25FN2O3S/c1-12(2)28-21(27)16-10-25(20(26)15-7-8-17(23)13(3)9-15)11-22(5,6)18-14(4)24-29-19(16)18/h7-10,12H,11H2,1-6H3
InChIKeyLNSOKUMHBPAYPL-UHFFFAOYSA-N
XLogP4.63
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate with MolForge

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Related Compounds

propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,3,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate
CID 159747586
propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-1,2,4,4-tetramethyl-5H-pyrrolo[2,3-d]azepine-8-carboxylate
CID 159258001
propan-2-yl 11-(3,4-difluorobenzoyl)-5,13,13-trimethyl-3,4,5,7,11-pentazatricyclo[6.5.0.02,6]trideca-1(8),2(6),3,9-tetraene-9-carboxylate
CID 137250430
propan-2-yl 6-(3,4-difluorobenzoyl)-4,4-dimethyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxylate
CID 121350826
propan-2-yl 11-(3,4-difluorobenzoyl)-13,13-dimethyl-5-(trifluoromethyl)-3-oxa-4,7,11-triazatricyclo[6.5.0.02,6]trideca-1(8),2(6),4,9-tetraene-9-carboxylate
CID 155203695
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109414
propan-2-yl 12-(3,4-difluorobenzoyl)-6-fluoro-10,10-dimethyl-2,4,12-triazabicyclo[7.5.0]tetradeca-1(9),3,5,7,13-pentaene-14-carboxylate
CID 121439467
propan-2-yl 6-(3,4-difluorobenzoyl)-2-isocyano-4,4-dimethyl-1,5-dihydropyrrolo[2,3-d]azepine-8-carboxylate
CID 140867653
propan-2-yl 3-(3-fluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24745274
6-(3,4-difluorobenzoyl)-N,N,3,4,4-pentamethyl-2,5-dihydropyrazolo[3,4-d]azepine-8-carboxamide
CID 121358874
ethyl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-3,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate;propan-2-yl 12-(3,4-difluorobenzoyl)-14,14-dimethyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5,10-pentaene-10-carboxylate
CID 145109422
(3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone
CID 145087395

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate?
The IUPAC name of propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate (CID 160570003) is propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate.
What is the SMILES notation for propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate?
The canonical SMILES for propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate is Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3snc(C)c3C(C)(C)C2)ccc1F.
What is the InChIKey of propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate?
The InChIKey is LNSOKUMHBPAYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c1-12(2)28-21(27)16-10-25(20(26)15-7-8-17(23)13(3)9-15)11-22(5,6)18-14(4)24-29-19(16)18/h7-10,12H,11H2,1-6H3.
What are the key properties of propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate?
propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,4,4-trimethyl-5H-[1,2]thiazolo[4,5-d]azepine-8-carboxylate is sourced from PubChem (CID 160570003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).