4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide

C28H25F5N2O3S — CID 170745379

IUPAC4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
SMILESCCCCCOc1cc(F)c(CN2C(=O)CSc3cc(C(=O)NCc4c(F)cc(F)cc4F)ccc32)c(F)c1
InChIInChI=1S/C28H25F5N2O3S/c1-2-3-4-7-38-18-11-23(32)20(24(33)12-18)14-35-25-6-5-16(8-26(25)39-15-27(35)36)28(37)34-13-19-21(30)9-17(29)10-22(19)31/h5-6,8-12H,2-4,7,13-15H2,1H3,(H,34,37)
InChIKeySUIHPJHRFPSCPA-UHFFFAOYSA-N
MW564.58 g/mol
LogP6.52
Rot. Bonds10

About 4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide

4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide (PubChem CID 170745379) has the molecular formula C28H25F5N2O3S and a molecular weight of 564.58 g/mol. Its IUPAC name is 4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide.

Molecular Properties

Compound Name4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
PubChem CID170745379
Molecular FormulaC28H25F5N2O3S
Molecular Weight564.58 g/mol
Exact Mass564.15
IUPAC Name4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
SMILESCCCCCOc1cc(F)c(CN2C(=O)CSc3cc(C(=O)NCc4c(F)cc(F)cc4F)ccc32)c(F)c1
InChIInChI=1S/C28H25F5N2O3S/c1-2-3-4-7-38-18-11-23(32)20(24(33)12-18)14-35-25-6-5-16(8-26(25)39-15-27(35)36)28(37)34-13-19-21(30)9-17(29)10-22(19)31/h5-6,8-12H,2-4,7,13-15H2,1H3,(H,34,37)
InChIKeySUIHPJHRFPSCPA-UHFFFAOYSA-N
XLogP6.52
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.58
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
CID 170745434
4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
CID 170745334
4-[(2-chloro-6-fluoro-3-pentoxyphenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
CID 170745364
4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-2-methyl-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
CID 170745428
4-[(2-chloro-3-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide
CID 170745349
1-[[4-(2-aminoethoxy)-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide;hydrochloride
CID 146547019
2-[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]ethyl 2-aminoacetate
CID 146546991
4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide
CID 170745392
(4S)-1-[[4-[(2S)-2,3-dihydroxypropoxy]-2,6-difluorophenyl]methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 146546726
[4-[[(4S)-3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy]methyl dihydrogen phosphate
CID 146546730
[4-[[3,4-dimethyl-2-oxo-7-[(2,4,6-trifluorophenyl)methylcarbamoyl]-4H-quinazolin-1-yl]methyl]-3,5-difluorophenoxy] methyl hydrogen phosphate
CID 175599603
4-benzyl-N-(3-ethoxypropyl)-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4095111

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?
The IUPAC name of 4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide (CID 170745379) is 4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide.
What is the SMILES notation for 4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?
The canonical SMILES for 4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide is CCCCCOc1cc(F)c(CN2C(=O)CSc3cc(C(=O)NCc4c(F)cc(F)cc4F)ccc32)c(F)c1.
What is the InChIKey of 4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?
The InChIKey is SUIHPJHRFPSCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F5N2O3S/c1-2-3-4-7-38-18-11-23(32)20(24(33)12-18)14-35-25-6-5-16(8-26(25)39-15-27(35)36)28(37)34-13-19-21(30)9-17(29)10-22(19)31/h5-6,8-12H,2-4,7,13-15H2,1H3,(H,34,37).
What are the key properties of 4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?
4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide has a molecular weight of 564.58 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide is sourced from PubChem (CID 170745379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).