5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide

C22H23ClN4O4S2 — CID 123357557

IUPAC5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide
SMILESCC1(c2sc(C(=O)NCc3cccc(-c4ccon4)c3)cc2Cl)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C22H23ClN4O4S2/c1-21(2)20(24)26-22(3,12-33(21,29)30)18-15(23)10-17(32-18)19(28)25-11-13-5-4-6-14(9-13)16-7-8-31-27-16/h4-10H,11-12H2,1-3H3,(H2,24,26)(H,25,28)
InChIKeyAIFGVTQYFBWVGF-UHFFFAOYSA-N
MW507.04 g/mol
LogP3.77
Rot. Bonds5

About 5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide

5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 123357557) has the molecular formula C22H23ClN4O4S2 and a molecular weight of 507.04 g/mol. Its IUPAC name is 5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID123357557
Molecular FormulaC22H23ClN4O4S2
Molecular Weight507.04 g/mol
Exact Mass506.08
IUPAC Name5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide
SMILESCC1(c2sc(C(=O)NCc3cccc(-c4ccon4)c3)cc2Cl)CS(=O)(=O)C(C)(C)C(N)=N1
InChIInChI=1S/C22H23ClN4O4S2/c1-21(2)20(24)26-22(3,12-33(21,29)30)18-15(23)10-17(32-18)19(28)25-11-13-5-4-6-14(9-13)16-7-8-31-27-16/h4-10H,11-12H2,1-3H3,(H2,24,26)(H,25,28)
InChIKeyAIFGVTQYFBWVGF-UHFFFAOYSA-N
XLogP3.77
TPSA127.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.04
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide with MolForge

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Related Compounds

5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 89094903
5-(5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl)-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 123472328
5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 89419878
tert-butyl N-[(3S)-3-[3-chloro-5-(phenacylcarbamoyl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;tert-butyl N-[(3S)-3-(3-chlorothiophen-2-yl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamate;carbon dioxide;(3S)-3-[3-chloro-5-(5-phenyl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine;methane
CID 176525397
3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123483622
(3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90138924
(3S)-3-[3-chloro-5-(8-methoxyimidazo[1,2-a]pyridin-2-yl)thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095108
5-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-chloro-N-[(4-chlorophenyl)methyl]thiophene-2-carboxamide
CID 126633662
N-[(3-acetamidophenyl)methyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 39573905
N-[(3-aminophenyl)methyl]-5-(6-amino-2-pyridinyl)thiophene-2-carboxamide
CID 59849628
3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 123187588
1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[[3-(1,2-oxazol-3-yl)phenyl]methyl]urea
CID 121416587

Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide (CID 123357557) is 5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide is CC1(c2sc(C(=O)NCc3cccc(-c4ccon4)c3)cc2Cl)CS(=O)(=O)C(C)(C)C(N)=N1.
What is the InChIKey of 5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is AIFGVTQYFBWVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S2/c1-21(2)20(24)26-22(3,12-33(21,29)30)18-15(23)10-17(32-18)19(28)25-11-13-5-4-6-14(9-13)16-7-8-31-27-16/h4-10H,11-12H2,1-3H3,(H2,24,26)(H,25,28).
What are the key properties of 5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide?
5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 507.04 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-chloro-N-[[3-(1,2-oxazol-3-yl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 123357557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).