4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

C22H19F2N3O3S — CID 142502277

IUPAC4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1cnc(CNC(=O)c2ccc3c(c2)N(Cc2cc(F)cc(F)c2)C(=O)C(C)S3)o1
InChIInChI=1S/C22H19F2N3O3S/c1-12-9-25-20(30-12)10-26-21(28)15-3-4-19-18(7-15)27(22(29)13(2)31-19)11-14-5-16(23)8-17(24)6-14/h3-9,13H,10-11H2,1-2H3,(H,26,28)
InChIKeyMLTRKVMQQGJIRM-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.22
Rot. Bonds5

About 4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide

4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 142502277) has the molecular formula C22H19F2N3O3S and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID142502277
Molecular FormulaC22H19F2N3O3S
Molecular Weight443.48 g/mol
Exact Mass443.11
IUPAC Name4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1cnc(CNC(=O)c2ccc3c(c2)N(Cc2cc(F)cc(F)c2)C(=O)C(C)S3)o1
InChIInChI=1S/C22H19F2N3O3S/c1-12-9-25-20(30-12)10-26-21(28)15-3-4-19-18(7-15)27(22(29)13(2)31-19)11-14-5-16(23)8-17(24)6-14/h3-9,13H,10-11H2,1-2H3,(H,26,28)
InChIKeyMLTRKVMQQGJIRM-UHFFFAOYSA-N
XLogP4.22
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373215
7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373218
10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373230
10-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373329
2-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373331
8-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373406
9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373501
2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373510
8-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373535
2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373566
9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373600
10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-5,6-dihydrobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 123705384

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 142502277) is 4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1cnc(CNC(=O)c2ccc3c(c2)N(Cc2cc(F)cc(F)c2)C(=O)C(C)S3)o1.
What is the InChIKey of 4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is MLTRKVMQQGJIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O3S/c1-12-9-25-20(30-12)10-26-21(28)15-3-4-19-18(7-15)27(22(29)13(2)31-19)11-14-5-16(23)8-17(24)6-14/h3-9,13H,10-11H2,1-2H3,(H,26,28).
What are the key properties of 4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methyl]-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 142502277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).