N-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide

C18H21FN4O4S — CID 138495197

IUPACN-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(F)c(C3CS(=O)(=O)C(C)(C)C(N)=N3)c2)c(C)o1
InChIInChI=1S/C18H21FN4O4S/c1-9-15(21-10(2)27-9)16(24)22-11-5-6-13(19)12(7-11)14-8-28(25,26)18(3,4)17(20)23-14/h5-7,14H,8H2,1-4H3,(H2,20,23)(H,22,24)
InChIKeyDXBXIJYXMQVEMV-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.29
Rot. Bonds3

About N-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide

N-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide (PubChem CID 138495197) has the molecular formula C18H21FN4O4S and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
PubChem CID138495197
Molecular FormulaC18H21FN4O4S
Molecular Weight408.46 g/mol
Exact Mass408.13
IUPAC NameN-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(F)c(C3CS(=O)(=O)C(C)(C)C(N)=N3)c2)c(C)o1
InChIInChI=1S/C18H21FN4O4S/c1-9-15(21-10(2)27-9)16(24)22-11-5-6-13(19)12(7-11)14-8-28(25,26)18(3,4)17(20)23-14/h5-7,14H,8H2,1-4H3,(H2,20,23)(H,22,24)
InChIKeyDXBXIJYXMQVEMV-UHFFFAOYSA-N
XLogP2.29
TPSA127.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide with MolForge

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Related Compounds

N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 118190073
N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 118307972
N-[3-[(3R)-5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl]-4,5-difluorophenyl]-5-methoxypyridine-2-carboxamide
CID 126634332
N-[3-[(4aS,7aR)-2-amino-4a-methyl-5,7-dihydro-4H-furo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 144762667
N-[3-(3-amino-2-methyl-1,1-dioxo-5,6-dihydro-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 130394739
N-[3-(5-amino-6,6-dimethyl-1-oxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methylpyridine-2-carboxamide;methanamine
CID 144715703
N-[(4aR,11bR)-2-amino-3,11b-dimethyl-4,4-dioxo-5,6-dihydro-4aH-[1]benzoxepino[5,4-e][1,2,4]thiadiazin-10-yl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 121264053
N-[3-[(4R)-6-amino-2,7,7-trimethyl-1,1-dioxo-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 155543145
N-[3-(5-amino-6-methyl-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 126634016
N-[3-[(4R)-6-amino-2,7,7-trimethyl-3,4-dihydro-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide
CID 146531534
N-[3-[5-amino-6-(cyclopropylmethyl)-1,1-dioxo-3,6-dihydro-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 126633941
N-[3-(6-amino-3,3-difluoro-5-methyl-4,5-dihydro-2H-pyridin-2-yl)-4-fluorophenyl]-2-methyl-1,3-oxazole-5-carboxamide
CID 126590979

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide (CID 138495197) is N-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide is Cc1nc(C(=O)Nc2ccc(F)c(C3CS(=O)(=O)C(C)(C)C(N)=N3)c2)c(C)o1.
What is the InChIKey of N-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide?
The InChIKey is DXBXIJYXMQVEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O4S/c1-9-15(21-10(2)27-9)16(24)22-11-5-6-13(19)12(7-11)14-8-28(25,26)18(3,4)17(20)23-14/h5-7,14H,8H2,1-4H3,(H2,20,23)(H,22,24).
What are the key properties of N-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide?
N-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-6,6-dimethyl-1,1-dioxo-2,3-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 138495197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).