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

C20H20FN5O5S — CID 175311031

IUPACN-[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
SMILESCOc1ccc2nc(C(=O)Nc3ccc(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)c3)oc2c1
InChIInChI=1S/C20H20FN5O5S/c1-20(10-32(28,29)26(2)19(22)25-20)13-8-11(4-6-14(13)21)23-17(27)18-24-15-7-5-12(30-3)9-16(15)31-18/h4-9H,10H2,1-3H3,(H2,22,25)(H,23,27)/t20-/m0/s1
InChIKeyPXZWWHZTJRCIQV-FQEVSTJZSA-N
MW461.48 g/mol
LogP2.03
Rot. Bonds4

About 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

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 (PubChem CID 175311031) has the molecular formula C20H20FN5O5S and a molecular weight of 461.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID175311031
Molecular FormulaC20H20FN5O5S
Molecular Weight461.48 g/mol
Exact Mass461.12
IUPAC NameN-[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
SMILESCOc1ccc2nc(C(=O)Nc3ccc(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)c3)oc2c1
InChIInChI=1S/C20H20FN5O5S/c1-20(10-32(28,29)26(2)19(22)25-20)13-8-11(4-6-14(13)21)23-17(27)18-24-15-7-5-12(30-3)9-16(15)31-18/h4-9H,10H2,1-3H3,(H2,22,25)(H,23,27)/t20-/m0/s1
InChIKeyPXZWWHZTJRCIQV-FQEVSTJZSA-N
XLogP2.03
TPSA140.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-(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-(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-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-deuteriopyridine-2-carboxamide
CID 88594250
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-[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-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-5-methyl-1,1-dioxo-2-(trideuteriomethyl)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methylpyridine-2-carboxamide
CID 88594175
N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 123782506
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-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 118661953

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2nc(C(=O)Nc3ccc(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)c3)oc2c1.
What is the InChIKey of 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?
The InChIKey is PXZWWHZTJRCIQV-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20FN5O5S/c1-20(10-32(28,29)26(2)19(22)25-20)13-8-11(4-6-14(13)21)23-17(27)18-24-15-7-5-12(30-3)9-16(15)31-18/h4-9H,10H2,1-3H3,(H2,22,25)(H,23,27)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 461.48 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175311031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).