N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide

C21H22FN3OS — CID 3230637

IUPACN-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
SMILESCCCCN(C(=O)c1cc(C)cc(C)c1)c1nnc(-c2cccc(F)c2)s1
InChIInChI=1S/C21H22FN3OS/c1-4-5-9-25(20(26)17-11-14(2)10-15(3)12-17)21-24-23-19(27-21)16-7-6-8-18(22)13-16/h6-8,10-13H,4-5,9H2,1-3H3
InChIKeyMOIQBHYECJAKTH-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.41
Rot. Bonds6

About N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide

N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide (PubChem CID 3230637) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
PubChem CID3230637
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC NameN-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide
SMILESCCCCN(C(=O)c1cc(C)cc(C)c1)c1nnc(-c2cccc(F)c2)s1
InChIInChI=1S/C21H22FN3OS/c1-4-5-9-25(20(26)17-11-14(2)10-15(3)12-17)21-24-23-19(27-21)16-7-6-8-18(22)13-16/h6-8,10-13H,4-5,9H2,1-3H3
InChIKeyMOIQBHYECJAKTH-UHFFFAOYSA-N
XLogP5.41
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-[5-[Benzoyl(butyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45377248
1-(4-(5-(n-Butyl-2-fluorobenzamido)-1,3,4-thiadiazol-2-yl)benzyl)azetidine-3-carboxylic acid
CID 45377662
N-(5-Benzyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 832881
2-fluoro-N-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3733180
1-[[4-[5-[Cyclopropylmethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45376040
1-[[4-[5-[(2-Fluorobenzoyl)-(3-methylbutyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45376041
1-[[4-[5-[(2-Fluorobenzoyl)-methylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45376042
3-[[4-[5-[Butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methylamino]propanoic acid
CID 45377797
1-[[4-[5-[Butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 45377937
1-[[4-[5-[Ethyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45378095
1-[[4-[5-[(2-Fluorobenzoyl)-propylamino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 45378098
1-[[4-[5-[Butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 58390878

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide?
The IUPAC name of N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide (CID 3230637) is N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide?
The canonical SMILES for N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide is CCCCN(C(=O)c1cc(C)cc(C)c1)c1nnc(-c2cccc(F)c2)s1.
What is the InChIKey of N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide?
The InChIKey is MOIQBHYECJAKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-4-5-9-25(20(26)17-11-14(2)10-15(3)12-17)21-24-23-19(27-21)16-7-6-8-18(22)13-16/h6-8,10-13H,4-5,9H2,1-3H3.
What are the key properties of N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide?
N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide has a molecular weight of 383.49 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethylbenzamide is sourced from PubChem (CID 3230637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).