5-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

C28H24F2N4O3S — CID 46338522

IUPAC5-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1c2c(C)nn(-c3ccccc3)c2SCC(=O)N1c1cc(F)ccc1F
InChIInChI=1S/C28H24F2N4O3S/c1-17-25-26(27(36)31-15-18-8-6-7-11-23(18)37-2)33(22-14-19(29)12-13-21(22)30)24(35)16-38-28(25)34(32-17)20-9-4-3-5-10-20/h3-14,26H,15-16H2,1-2H3,(H,31,36)
InChIKeyRBSQCAWTQZMRJA-UHFFFAOYSA-N
MW534.59 g/mol
LogP4.96
Rot. Bonds6

About 5-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide

5-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (PubChem CID 46338522) has the molecular formula C28H24F2N4O3S and a molecular weight of 534.59 g/mol. Its IUPAC name is 5-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.

Molecular Properties

Compound Name5-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
PubChem CID46338522
Molecular FormulaC28H24F2N4O3S
Molecular Weight534.59 g/mol
Exact Mass534.15
IUPAC Name5-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide
SMILESCOc1ccccc1CNC(=O)C1c2c(C)nn(-c3ccccc3)c2SCC(=O)N1c1cc(F)ccc1F
InChIInChI=1S/C28H24F2N4O3S/c1-17-25-26(27(36)31-15-18-8-6-7-11-23(18)37-2)33(22-14-19(29)12-13-21(22)30)24(35)16-38-28(25)34(32-17)20-9-4-3-5-10-20/h3-14,26H,15-16H2,1-2H3,(H,31,36)
InChIKeyRBSQCAWTQZMRJA-UHFFFAOYSA-N
XLogP4.96
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The IUPAC name of 5-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide (CID 46338522) is 5-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide.
What is the SMILES notation for 5-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The canonical SMILES for 5-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is COc1ccccc1CNC(=O)C1c2c(C)nn(-c3ccccc3)c2SCC(=O)N1c1cc(F)ccc1F.
What is the InChIKey of 5-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
The InChIKey is RBSQCAWTQZMRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O3S/c1-17-25-26(27(36)31-15-18-8-6-7-11-23(18)37-2)33(22-14-19(29)12-13-21(22)30)24(35)16-38-28(25)34(32-17)20-9-4-3-5-10-20/h3-14,26H,15-16H2,1-2H3,(H,31,36).
What are the key properties of 5-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide?
5-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide has a molecular weight of 534.59 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-difluorophenyl)-N-[(2-methoxyphenyl)methyl]-3-methyl-6-oxo-1-phenyl-4H-pyrazolo[4,5-f][1,4]thiazepine-4-carboxamide is sourced from PubChem (CID 46338522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).