1-[(3,5-difluorophenyl)methyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide

C21H18F2N4O3S — CID 142502409

IUPAC1-[(3,5-difluorophenyl)methyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide
SMILESCc1cnc(CNC(=O)c2cnc3c(c2)N(Cc2cc(F)cc(F)c2)C(=O)C(C)S3)o1
InChIInChI=1S/C21H18F2N4O3S/c1-11-7-24-18(30-11)9-25-19(28)14-5-17-20(26-8-14)31-12(2)21(29)27(17)10-13-3-15(22)6-16(23)4-13/h3-8,12H,9-10H2,1-2H3,(H,25,28)
InChIKeyLVBNUTUOVBBOBM-UHFFFAOYSA-N
MW444.46 g/mol
LogP3.61
Rot. Bonds5

About 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide

1-[(3,5-difluorophenyl)methyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide (PubChem CID 142502409) has the molecular formula C21H18F2N4O3S and a molecular weight of 444.46 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide
PubChem CID142502409
Molecular FormulaC21H18F2N4O3S
Molecular Weight444.46 g/mol
Exact Mass444.11
IUPAC Name1-[(3,5-difluorophenyl)methyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide
SMILESCc1cnc(CNC(=O)c2cnc3c(c2)N(Cc2cc(F)cc(F)c2)C(=O)C(C)S3)o1
InChIInChI=1S/C21H18F2N4O3S/c1-11-7-24-18(30-11)9-25-19(28)14-5-17-20(26-8-14)31-12(2)21(29)27(17)10-13-3-15(22)6-16(23)4-13/h3-8,12H,9-10H2,1-2H3,(H,25,28)
InChIKeyLVBNUTUOVBBOBM-UHFFFAOYSA-N
XLogP3.61
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide (CID 142502409) is 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide is Cc1cnc(CNC(=O)c2cnc3c(c2)N(Cc2cc(F)cc(F)c2)C(=O)C(C)S3)o1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide?
The InChIKey is LVBNUTUOVBBOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O3S/c1-11-7-24-18(30-11)9-25-19(28)14-5-17-20(26-8-14)31-12(2)21(29)27(17)10-13-3-15(22)6-16(23)4-13/h3-8,12H,9-10H2,1-2H3,(H,25,28).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide?
1-[(3,5-difluorophenyl)methyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-oxopyrido[2,3-b][1,4]thiazine-7-carboxamide is sourced from PubChem (CID 142502409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).