N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine

C13H15ClFN3S — CID 82879484

IUPACN-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnc(-c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C13H15ClFN3S/c1-3-6-16-8(2)12-17-18-13(19-12)9-4-5-11(15)10(14)7-9/h4-5,7-8,16H,3,6H2,1-2H3
InChIKeyNILSFQOZQBKDQP-UHFFFAOYSA-N
MW299.80 g/mol
LogP4.06
Rot. Bonds5

About N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine

N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine (PubChem CID 82879484) has the molecular formula C13H15ClFN3S and a molecular weight of 299.80 g/mol. Its IUPAC name is N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
PubChem CID82879484
Molecular FormulaC13H15ClFN3S
Molecular Weight299.80 g/mol
Exact Mass299.07
IUPAC NameN-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnc(-c2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C13H15ClFN3S/c1-3-6-16-8(2)12-17-18-13(19-12)9-4-5-11(15)10(14)7-9/h4-5,7-8,16H,3,6H2,1-2H3
InChIKeyNILSFQOZQBKDQP-UHFFFAOYSA-N
XLogP4.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[5-(3-chloro-5-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81324177
N-[1-[5-(3-bromo-4-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 81488183
N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 82818389
N-[1-[2-(3-chloro-4-fluorophenyl)phenyl]ethyl]propan-1-amine
CID 115504412
1-[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine
CID 43288186
N-[1-[5-(2,5-dichlorothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 114021897
N-[1-[5-(5-bromothiophen-3-yl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 107966972
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
CID 82877116
1-[5-(3-bromo-5-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 107942021
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 82877115
1-[5-(4-chloro-3-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpropan-1-amine
CID 114025397
N-[(3-chloro-4-fluorophenyl)-(4,5-dimethyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 81154611

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine (CID 82879484) is N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine is CCCNC(C)c1nnc(-c2ccc(F)c(Cl)c2)s1.
What is the InChIKey of N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
The InChIKey is NILSFQOZQBKDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3S/c1-3-6-16-8(2)12-17-18-13(19-12)9-4-5-11(15)10(14)7-9/h4-5,7-8,16H,3,6H2,1-2H3.
What are the key properties of N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine?
N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine has a molecular weight of 299.80 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 82879484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).