N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide

C22H25ClN4O3S — CID 123906174

IUPACN-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide
SMILESC=C(C)c1ccc(NC(=O)c2ccc(Cl)cn2)cc1C1(C)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C22H25ClN4O3S/c1-13(2)16-8-7-15(26-19(28)18-9-6-14(23)11-25-18)10-17(16)22(5)12-31(29,30)21(3,4)20(24)27-22/h6-11H,1,12H2,2-5H3,(H2,24,27)(H,26,28)
InChIKeyDPOQMXHPOVRHIL-UHFFFAOYSA-N
MW460.99 g/mol
LogP3.80
Rot. Bonds4

About N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide

N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide (PubChem CID 123906174) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide
PubChem CID123906174
Molecular FormulaC22H25ClN4O3S
Molecular Weight460.99 g/mol
Exact Mass460.13
IUPAC NameN-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide
SMILESC=C(C)c1ccc(NC(=O)c2ccc(Cl)cn2)cc1C1(C)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C22H25ClN4O3S/c1-13(2)16-8-7-15(26-19(28)18-9-6-14(23)11-25-18)10-17(16)22(5)12-31(29,30)21(3,4)20(24)27-22/h6-11H,1,12H2,2-5H3,(H2,24,27)(H,26,28)
InChIKeyDPOQMXHPOVRHIL-UHFFFAOYSA-N
XLogP3.80
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide with MolForge

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Related Compounds

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-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide
CID 77143136
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-chloro-3-ethylpyridine-2-carboxamide
CID 123632880
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 72548199
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-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-1,3-oxazole-4-carboxamide
CID 89094950
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-5-chloro-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 89095031
N-[3-[(2S)-6-amino-4-(2-fluoroethylimino)-2,5,5-trimethyl-3H-pyridin-2-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 144715667
N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 89419853
1-amino-N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]cyclopropane-1-carboxamide
CID 89095160
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 89095045
N-[3-[(3R)-5-amino-3-methyl-1,1-dioxo-9-oxa-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-3,5-dichloropyridine-2-carboxamide
CID 71532073

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide?
The IUPAC name of N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide (CID 123906174) is N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide.
What is the SMILES notation for N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide?
The canonical SMILES for N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide is C=C(C)c1ccc(NC(=O)c2ccc(Cl)cn2)cc1C1(C)CS(=O)(=O)C(C)(C)C(N)=N1.
What is the InChIKey of N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide?
The InChIKey is DPOQMXHPOVRHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-13(2)16-8-7-15(26-19(28)18-9-6-14(23)11-25-18)10-17(16)22(5)12-31(29,30)21(3,4)20(24)27-22/h6-11H,1,12H2,2-5H3,(H2,24,27)(H,26,28).
What are the key properties of N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide?
N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide has a molecular weight of 460.99 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-prop-1-en-2-ylphenyl]-5-chloropyridine-2-carboxamide is sourced from PubChem (CID 123906174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).