N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-1-benzothiophen-5-yl]-5-fluoropyridine-2-carboxamide

C19H18FN5O3S2 — CID 175026019

IUPACN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-1-benzothiophen-5-yl]-5-fluoropyridine-2-carboxamide
SMILESCN1C(N)=N[C@](C)(c2csc3ccc(NC(=O)c4ccc(F)cn4)cc23)CS1(=O)=O
InChIInChI=1S/C19H18FN5O3S2/c1-19(10-30(27,28)25(2)18(21)24-19)14-9-29-16-6-4-12(7-13(14)16)23-17(26)15-5-3-11(20)8-22-15/h3-9H,10H2,1-2H3,(H2,21,24)(H,23,26)/t19-/m0/s1
InChIKeyYOQVRJBNQBTMTR-IBGZPJMESA-N
MW447.52 g/mol
LogP2.49
Rot. Bonds3

About N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-1-benzothiophen-5-yl]-5-fluoropyridine-2-carboxamide

N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-1-benzothiophen-5-yl]-5-fluoropyridine-2-carboxamide (PubChem CID 175026019) has the molecular formula C19H18FN5O3S2 and a molecular weight of 447.52 g/mol. Its IUPAC name is N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-1-benzothiophen-5-yl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-1-benzothiophen-5-yl]-5-fluoropyridine-2-carboxamide
PubChem CID175026019
Molecular FormulaC19H18FN5O3S2
Molecular Weight447.52 g/mol
Exact Mass447.08
IUPAC NameN-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-1-benzothiophen-5-yl]-5-fluoropyridine-2-carboxamide
SMILESCN1C(N)=N[C@](C)(c2csc3ccc(NC(=O)c4ccc(F)cn4)cc23)CS1(=O)=O
InChIInChI=1S/C19H18FN5O3S2/c1-19(10-30(27,28)25(2)18(21)24-19)14-9-29-16-6-4-12(7-13(14)16)23-17(26)15-5-3-11(20)8-22-15/h3-9H,10H2,1-2H3,(H2,21,24)(H,23,26)/t19-/m0/s1
InChIKeyYOQVRJBNQBTMTR-IBGZPJMESA-N
XLogP2.49
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-chloropyridine-2-carboxamide
CID 75603740
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-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
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-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 77143112
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-[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-5-methyl-1,1-dioxo-2-(trideuteriomethyl)-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methylpyrazine-2-carboxamide
CID 88594174
5-[2-fluoro-5-[[4-(5-fluoro-2-pyridinyl)-1,3-thiazol-2-yl]amino]phenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 175252502
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-2,4,5-trifluorophenyl]-5-chloropyridine-2-carboxamide
CID 88594219
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-fluoropyridine-2-carboxamide
CID 118661958

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]-1-benzothiophen-5-yl]-5-fluoropyridine-2-carboxamide?
The IUPAC name of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-1-benzothiophen-5-yl]-5-fluoropyridine-2-carboxamide (CID 175026019) is N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-1-benzothiophen-5-yl]-5-fluoropyridine-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]-1-benzothiophen-5-yl]-5-fluoropyridine-2-carboxamide?
The canonical SMILES for N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-1-benzothiophen-5-yl]-5-fluoropyridine-2-carboxamide is CN1C(N)=N[C@](C)(c2csc3ccc(NC(=O)c4ccc(F)cn4)cc23)CS1(=O)=O.
What is the InChIKey of N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-1-benzothiophen-5-yl]-5-fluoropyridine-2-carboxamide?
The InChIKey is YOQVRJBNQBTMTR-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18FN5O3S2/c1-19(10-30(27,28)25(2)18(21)24-19)14-9-29-16-6-4-12(7-13(14)16)23-17(26)15-5-3-11(20)8-22-15/h3-9H,10H2,1-2H3,(H2,21,24)(H,23,26)/t19-/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]-1-benzothiophen-5-yl]-5-fluoropyridine-2-carboxamide?
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-1-benzothiophen-5-yl]-5-fluoropyridine-2-carboxamide has a molecular weight of 447.52 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1-benzothiophen-5-yl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 175026019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).