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

C29H28F4N2O3S — CID 170745434

IUPAC4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
SMILESCCCCCCOc1cccc(F)c1CN1C(=O)CSc2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc21
InChIInChI=1S/C29H28F4N2O3S/c1-2-3-4-5-11-38-26-8-6-7-22(31)21(26)16-35-25-10-9-18(12-27(25)39-17-28(35)36)29(37)34-15-20-23(32)13-19(30)14-24(20)33/h6-10,12-14H,2-5,11,15-17H2,1H3,(H,34,37)
InChIKeySRLLQCHEEYKPCS-UHFFFAOYSA-N
MW560.61 g/mol
LogP6.77
Rot. Bonds11

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

4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide (PubChem CID 170745434) has the molecular formula C29H28F4N2O3S and a molecular weight of 560.61 g/mol. Its IUPAC name is 4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide.

Molecular Properties

Compound Name4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
PubChem CID170745434
Molecular FormulaC29H28F4N2O3S
Molecular Weight560.61 g/mol
Exact Mass560.18
IUPAC Name4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
SMILESCCCCCCOc1cccc(F)c1CN1C(=O)CSc2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc21
InChIInChI=1S/C29H28F4N2O3S/c1-2-3-4-5-11-38-26-8-6-7-22(31)21(26)16-35-25-10-9-18(12-27(25)39-17-28(35)36)29(37)34-15-20-23(32)13-19(30)14-24(20)33/h6-10,12-14H,2-5,11,15-17H2,1H3,(H,34,37)
InChIKeySRLLQCHEEYKPCS-UHFFFAOYSA-N
XLogP6.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 56.77
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-[(2,6-difluoro-4-pentoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
CID 170745379
4-[(2-fluoro-6-hydroxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide
CID 170745334
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-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-ethoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3-oxo-1,4-benzothiazine-7-carboxamide
CID 170745349
4-[(2-chloro-3-decoxy-6-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methyl-3-oxo-1,4-benzothiazine-7-carboxamide
CID 170745392
4-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5077617
1-[(2,6-difluorophenyl)methyl]-3,4-dimethyl-2-oxo-N-[(2,4,6-trifluorophenyl)methyl]-4H-quinazoline-7-carboxamide
CID 142502649
4-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 4160209
4-[(2-chloro-6-fluorophenyl)methyl]-N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92505371
methyl 2-[[3,3-dimethyl-2-oxo-6-[(2,4,6-trifluorophenyl)methylcarbamoyl]indol-1-yl]methyl]-3-fluorobenzoate
CID 170074156
3-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-propylbenzamide
CID 4004507

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?
The IUPAC name of 4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide (CID 170745434) is 4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide.
What is the SMILES notation for 4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?
The canonical SMILES for 4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide is CCCCCCOc1cccc(F)c1CN1C(=O)CSc2cc(C(=O)NCc3c(F)cc(F)cc3F)ccc21.
What is the InChIKey of 4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?
The InChIKey is SRLLQCHEEYKPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N2O3S/c1-2-3-4-5-11-38-26-8-6-7-22(31)21(26)16-35-25-10-9-18(12-27(25)39-17-28(35)36)29(37)34-15-20-23(32)13-19(30)14-24(20)33/h6-10,12-14H,2-5,11,15-17H2,1H3,(H,34,37).
What are the key properties of 4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide?
4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide has a molecular weight of 560.61 g/mol, XLogP of 6.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-6-hexoxyphenyl)methyl]-3-oxo-N-[(2,4,6-trifluorophenyl)methyl]-1,4-benzothiazine-7-carboxamide is sourced from PubChem (CID 170745434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).