N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethyl-N-propylbenzamide

C20H20FN3OS — CID 1444838

IUPACN-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethyl-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(C)cc(C)c1)c1nnc(-c2cccc(F)c2)s1
InChIInChI=1S/C20H20FN3OS/c1-4-8-24(19(25)16-10-13(2)9-14(3)11-16)20-23-22-18(26-20)15-6-5-7-17(21)12-15/h5-7,9-12H,4,8H2,1-3H3
InChIKeyJHJNERYEWXDQQW-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.02
Rot. Bonds5

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

N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethyl-N-propylbenzamide (PubChem CID 1444838) has the molecular formula C20H20FN3OS and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethyl-N-propylbenzamide.

Molecular Properties

Compound NameN-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethyl-N-propylbenzamide
PubChem CID1444838
Molecular FormulaC20H20FN3OS
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC NameN-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethyl-N-propylbenzamide
SMILESCCCN(C(=O)c1cc(C)cc(C)c1)c1nnc(-c2cccc(F)c2)s1
InChIInChI=1S/C20H20FN3OS/c1-4-8-24(19(25)16-10-13(2)9-14(3)11-16)20-23-22-18(26-20)15-6-5-7-17(21)12-15/h5-7,9-12H,4,8H2,1-3H3
InChIKeyJHJNERYEWXDQQW-UHFFFAOYSA-N
XLogP5.02
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.02
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-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethyl-N-propylbenzamide?
The IUPAC name of N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethyl-N-propylbenzamide (CID 1444838) is N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethyl-N-propylbenzamide.
What is the SMILES notation for N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethyl-N-propylbenzamide?
The canonical SMILES for N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethyl-N-propylbenzamide is CCCN(C(=O)c1cc(C)cc(C)c1)c1nnc(-c2cccc(F)c2)s1.
What is the InChIKey of N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethyl-N-propylbenzamide?
The InChIKey is JHJNERYEWXDQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3OS/c1-4-8-24(19(25)16-10-13(2)9-14(3)11-16)20-23-22-18(26-20)15-6-5-7-17(21)12-15/h5-7,9-12H,4,8H2,1-3H3.
What are the key properties of N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethyl-N-propylbenzamide?
N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethyl-N-propylbenzamide has a molecular weight of 369.47 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3,5-dimethyl-N-propylbenzamide is sourced from PubChem (CID 1444838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).