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

C18H25FN4S — CID 119051885

IUPAC1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N,N-dimethylazepan-4-amine
SMILESCC(c1nnc(-c2ccccc2F)s1)N1CCCC(N(C)C)CC1
InChIInChI=1S/C18H25FN4S/c1-13(23-11-6-7-14(10-12-23)22(2)3)17-20-21-18(24-17)15-8-4-5-9-16(15)19/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3
InChIKeyKZQPGAWBYCKPMV-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.82
Rot. Bonds4

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

1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N,N-dimethylazepan-4-amine (PubChem CID 119051885) has the molecular formula C18H25FN4S and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N,N-dimethylazepan-4-amine.

Molecular Properties

Compound Name1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N,N-dimethylazepan-4-amine
PubChem CID119051885
Molecular FormulaC18H25FN4S
Molecular Weight348.49 g/mol
Exact Mass348.18
IUPAC Name1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N,N-dimethylazepan-4-amine
SMILESCC(c1nnc(-c2ccccc2F)s1)N1CCCC(N(C)C)CC1
InChIInChI=1S/C18H25FN4S/c1-13(23-11-6-7-14(10-12-23)22(2)3)17-20-21-18(24-17)15-8-4-5-9-16(15)19/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3
InChIKeyKZQPGAWBYCKPMV-UHFFFAOYSA-N
XLogP3.82
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N,N-dimethylazepan-4-amine?
The IUPAC name of 1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N,N-dimethylazepan-4-amine (CID 119051885) is 1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N,N-dimethylazepan-4-amine.
What is the SMILES notation for 1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N,N-dimethylazepan-4-amine?
The canonical SMILES for 1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N,N-dimethylazepan-4-amine is CC(c1nnc(-c2ccccc2F)s1)N1CCCC(N(C)C)CC1.
What is the InChIKey of 1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N,N-dimethylazepan-4-amine?
The InChIKey is KZQPGAWBYCKPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4S/c1-13(23-11-6-7-14(10-12-23)22(2)3)17-20-21-18(24-17)15-8-4-5-9-16(15)19/h4-5,8-9,13-14H,6-7,10-12H2,1-3H3.
What are the key properties of 1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N,N-dimethylazepan-4-amine?
1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N,N-dimethylazepan-4-amine has a molecular weight of 348.49 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]-N,N-dimethylazepan-4-amine is sourced from PubChem (CID 119051885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).