N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide

C18H23FN6O4S — CID 123894882

IUPACN-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(F)c(C3(C)CN(C)S(=O)(=O)C(C)(C)C(N)=N3)c2)no1
InChIInChI=1S/C18H23FN6O4S/c1-10-21-14(24-29-10)15(26)22-11-6-7-13(19)12(8-11)18(4)9-25(5)30(27,28)17(2,3)16(20)23-18/h6-8H,9H2,1-5H3,(H2,20,23)(H,22,26)
InChIKeyNTONXMSGUQQMOA-UHFFFAOYSA-N
MW438.49 g/mol
LogP1.40
Rot. Bonds3

About N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide

N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide (PubChem CID 123894882) has the molecular formula C18H23FN6O4S and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide
PubChem CID123894882
Molecular FormulaC18H23FN6O4S
Molecular Weight438.49 g/mol
Exact Mass438.15
IUPAC NameN-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(F)c(C3(C)CN(C)S(=O)(=O)C(C)(C)C(N)=N3)c2)no1
InChIInChI=1S/C18H23FN6O4S/c1-10-21-14(24-29-10)15(26)22-11-6-7-13(19)12(8-11)18(4)9-25(5)30(27,28)17(2,3)16(20)23-18/h6-8H,9H2,1-5H3,(H2,20,23)(H,22,26)
InChIKeyNTONXMSGUQQMOA-UHFFFAOYSA-N
XLogP1.40
TPSA143.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide with MolForge

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Related Compounds

N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 123752471
N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
CID 123402525
N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-(2-fluoroethoxy)pyrazine-2-carboxamide
CID 123805645
1-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluoroanilino]-2,2-difluoroethanol
CID 146531072
N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide;N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-3-methoxypropanamide;N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-2-methyl-1,3-benzoxazole-6-carboxamide;N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 162166805
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)-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-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-4-chlorobenzamide
CID 77143136
N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide;N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-7-isocyanoimidazo[1,2-a]pyridine-2-carboxamide;N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-3-methyl-1,2-oxazole-5-carboxamide;N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1-methylpyrazole-3-carboxamide;N-[3-[(4R)-6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl]-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide
CID 162128078
[4-(5-bromo-2-fluorophenyl)-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-6-yl]carbamic acid
CID 118173070
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-(5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 77143112

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide (CID 123894882) is N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide is Cc1nc(C(=O)Nc2ccc(F)c(C3(C)CN(C)S(=O)(=O)C(C)(C)C(N)=N3)c2)no1.
What is the InChIKey of N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is NTONXMSGUQQMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O4S/c1-10-21-14(24-29-10)15(26)22-11-6-7-13(19)12(8-11)18(4)9-25(5)30(27,28)17(2,3)16(20)23-18/h6-8H,9H2,1-5H3,(H2,20,23)(H,22,26).
What are the key properties of N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide?
N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methyl-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 123894882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).