N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloro-1,3-benzoxazole-2-carboxamide

C19H17ClFN5O4S — CID 175310985

IUPACN-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloro-1,3-benzoxazole-2-carboxamide
SMILESCN1C(N)=NC(C)(c2cc(NC(=O)c3nc4cc(Cl)ccc4o3)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H17ClFN5O4S/c1-19(9-31(28,29)26(2)18(22)25-19)12-8-11(4-5-13(12)21)23-16(27)17-24-14-7-10(20)3-6-15(14)30-17/h3-8H,9H2,1-2H3,(H2,22,25)(H,23,27)
InChIKeyVSJRIKYPOCMSRE-UHFFFAOYSA-N
MW465.89 g/mol
LogP2.68
Rot. Bonds3

About N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloro-1,3-benzoxazole-2-carboxamide

N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloro-1,3-benzoxazole-2-carboxamide (PubChem CID 175310985) has the molecular formula C19H17ClFN5O4S and a molecular weight of 465.89 g/mol. Its IUPAC name is N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloro-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloro-1,3-benzoxazole-2-carboxamide
PubChem CID175310985
Molecular FormulaC19H17ClFN5O4S
Molecular Weight465.89 g/mol
Exact Mass465.07
IUPAC NameN-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloro-1,3-benzoxazole-2-carboxamide
SMILESCN1C(N)=NC(C)(c2cc(NC(=O)c3nc4cc(Cl)ccc4o3)ccc2F)CS1(=O)=O
InChIInChI=1S/C19H17ClFN5O4S/c1-19(9-31(28,29)26(2)18(22)25-19)12-8-11(4-5-13(12)21)23-16(27)17-24-14-7-10(20)3-6-15(14)30-17/h3-8H,9H2,1-2H3,(H2,22,25)(H,23,27)
InChIKeyVSJRIKYPOCMSRE-UHFFFAOYSA-N
XLogP2.68
TPSA130.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.89
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloro-1,3-benzoxazole-2-carboxamide with MolForge

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Related Compounds

N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-6-methoxy-1,3-benzoxazole-2-carboxamide
CID 175311031
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 75603740
N-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-fluoro-1,3-benzoxazole-2-carboxamide
CID 175773797
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-deuteriopyridine-2-carboxamide
CID 88594250
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 77411750
N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trideuteriomethyl)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 88594174
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-chlorophenyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 51352360
N-[3-(2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-6-fluoro-1,3-benzoxazole-2-carboxamide
CID 175773749
N-[3-[(5R)-3-amino-5-methyl-1,1-dioxo-2-(trideuteriomethyl)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methylpyridine-2-carboxamide
CID 88594175
benzyl N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]carbamate
CID 51351978
N-[5-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4-difluorophenyl]-5-chloropyridine-2-carboxamide
CID 51352404
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4,5-difluorophenyl]-5-methylpyrazine-2-carboxamide;N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide;N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide;N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide;bis(N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methylpyridine-2-carboxamide)
CID 158158678

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloro-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloro-1,3-benzoxazole-2-carboxamide (CID 175310985) is N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloro-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloro-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloro-1,3-benzoxazole-2-carboxamide is CN1C(N)=NC(C)(c2cc(NC(=O)c3nc4cc(Cl)ccc4o3)ccc2F)CS1(=O)=O.
What is the InChIKey of N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloro-1,3-benzoxazole-2-carboxamide?
The InChIKey is VSJRIKYPOCMSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O4S/c1-19(9-31(28,29)26(2)18(22)25-19)12-8-11(4-5-13(12)21)23-16(27)17-24-14-7-10(20)3-6-15(14)30-17/h3-8H,9H2,1-2H3,(H2,22,25)(H,23,27).
What are the key properties of N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloro-1,3-benzoxazole-2-carboxamide?
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloro-1,3-benzoxazole-2-carboxamide has a molecular weight of 465.89 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-chloro-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 175310985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).