N-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

C18H17FN4O2S2 — CID 86942096

IUPACN-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)Nc1nc(-c2ccc(F)cc2)ns1
InChIInChI=1S/C18H17FN4O2S2/c1-10(2)14(20-16(24)13-4-3-9-26-13)17(25)22-18-21-15(23-27-18)11-5-7-12(19)8-6-11/h3-10,14H,1-2H3,(H,20,24)(H,21,22,23,25)
InChIKeyYZTYQYSGYFRTHH-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.80
Rot. Bonds6

About N-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 86942096) has the molecular formula C18H17FN4O2S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID86942096
Molecular FormulaC18H17FN4O2S2
Molecular Weight404.49 g/mol
Exact Mass404.08
IUPAC NameN-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)Nc1nc(-c2ccc(F)cc2)ns1
InChIInChI=1S/C18H17FN4O2S2/c1-10(2)14(20-16(24)13-4-3-9-26-13)17(25)22-18-21-15(23-27-18)11-5-7-12(19)8-6-11/h3-10,14H,1-2H3,(H,20,24)(H,21,22,23,25)
InChIKeyYZTYQYSGYFRTHH-UHFFFAOYSA-N
XLogP3.80
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 86942069
N-[4-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 86942095
N-[1-[1-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 134049210
N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195159
N-(3-phenyl-1,2,4-thiadiazol-5-yl)thiophene-2-carboxamide
CID 972595
N-[(2R)-3-methyl-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 7399918
N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]thiophene-2-carboxamide
CID 43020450
N-[1-[[5-(4-fluorophenyl)furan-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 43052212
N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 2934696
N-[3-methyl-1-[4-(2-methylpropanoylamino)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46669254
N-[1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 42921533
N-[(2S)-1-[4-(4-fluorophenoxy)butylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 30857084

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 86942096) is N-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is CC(C)C(NC(=O)c1cccs1)C(=O)Nc1nc(-c2ccc(F)cc2)ns1.
What is the InChIKey of N-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is YZTYQYSGYFRTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S2/c1-10(2)14(20-16(24)13-4-3-9-26-13)17(25)22-18-21-15(23-27-18)11-5-7-12(19)8-6-11/h3-10,14H,1-2H3,(H,20,24)(H,21,22,23,25).
What are the key properties of N-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
N-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-(4-fluorophenyl)-1,2,4-thiadiazol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 86942096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).