tert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate

C25H31F2N3O4S — CID 77455158

IUPACtert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCC(C)c1ccc(C2C(C)(c3ccc(F)cc3F)N=C(NC(=O)OC(C)(C)C)N(C)S2(=O)=O)cc1
InChIInChI=1S/C25H31F2N3O4S/c1-15(2)16-8-10-17(11-9-16)21-25(6,19-13-12-18(26)14-20(19)27)29-22(30(7)35(21,32)33)28-23(31)34-24(3,4)5/h8-15,21H,1-7H3,(H,28,29,31)
InChIKeyXYNZOOWLJRDFTF-UHFFFAOYSA-N
MW507.60 g/mol
LogP5.20
Rot. Bonds3

About tert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate

tert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate (PubChem CID 77455158) has the molecular formula C25H31F2N3O4S and a molecular weight of 507.60 g/mol. Its IUPAC name is tert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
PubChem CID77455158
Molecular FormulaC25H31F2N3O4S
Molecular Weight507.60 g/mol
Exact Mass507.20
IUPAC Nametert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCC(C)c1ccc(C2C(C)(c3ccc(F)cc3F)N=C(NC(=O)OC(C)(C)C)N(C)S2(=O)=O)cc1
InChIInChI=1S/C25H31F2N3O4S/c1-15(2)16-8-10-17(11-9-16)21-25(6,19-13-12-18(26)14-20(19)27)29-22(30(7)35(21,32)33)28-23(31)34-24(3,4)5/h8-15,21H,1-7H3,(H,28,29,31)
InChIKeyXYNZOOWLJRDFTF-UHFFFAOYSA-N
XLogP5.20
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(4S,5R)-1,4-dimethyl-6-oxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-(2,4,6-trifluorophenyl)-5H-pyrimidin-2-yl]carbamate
CID 88859388
(5R,6R)-5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-phenylphenyl)-6H-1,2,4-thiadiazin-3-amine
CID 51352473
tert-butyl N-[4a-(5-amino-2-fluorophenyl)-6-methoxy-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
CID 129201659
tert-butyl N-[(4aR,7aR)-4a-(5-amino-2-fluorophenyl)-2-methyl-1,1-dioxo-5,6,7,7a-tetrahydrocyclopenta[e][1,2,4]thiadiazin-3-yl]carbamate
CID 129201651
1-[4-[(5R,6R)-3-amino-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-6-yl]phenyl]-2,2-dimethylpropan-1-one
CID 51351916
tert-butyl N-[4a-(5-amino-2-fluorophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
CID 129202341
tert-butyl N-[2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 77411659
tert-butyl N-[(4aS,7S)-4a-(5-amino-2-fluorophenyl)-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-3-yl]carbamate
CID 89036683
tert-butyl N-[(8aS)-4a-(2-fluoro-5-nitrophenyl)-2-methyl-1,1,7-trioxo-5,6,8,8a-tetrahydro-1λ6,2,4-benzothiadiazin-3-yl]carbamate
CID 129202343
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
tert-butyl N-[(5R)-5-(2,3-difluoro-5-methoxyphenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 154601265
tert-butyl N-[6-(4-propan-2-ylanilino)-3-pyridinyl]carbamate
CID 113017853

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate (CID 77455158) is tert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate is CC(C)c1ccc(C2C(C)(c3ccc(F)cc3F)N=C(NC(=O)OC(C)(C)C)N(C)S2(=O)=O)cc1.
What is the InChIKey of tert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate?
The InChIKey is XYNZOOWLJRDFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O4S/c1-15(2)16-8-10-17(11-9-16)21-25(6,19-13-12-18(26)14-20(19)27)29-22(30(7)35(21,32)33)28-23(31)34-24(3,4)5/h8-15,21H,1-7H3,(H,28,29,31).
What are the key properties of tert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate?
tert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate has a molecular weight of 507.60 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6-(4-propan-2-ylphenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate is sourced from PubChem (CID 77455158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).