5-[(4-fluorophenyl)methyl]-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3,4-thiadiazol-2-amine

C16H18FN5S — CID 133457420

IUPAC5-[(4-fluorophenyl)methyl]-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3,4-thiadiazol-2-amine
SMILESCn1cc(CCCNc2nnc(Cc3ccc(F)cc3)s2)cn1
InChIInChI=1S/C16H18FN5S/c1-22-11-13(10-19-22)3-2-8-18-16-21-20-15(23-16)9-12-4-6-14(17)7-5-12/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,21)
InChIKeyQMONBAWNZFNXJQ-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.05
Rot. Bonds7

About 5-[(4-fluorophenyl)methyl]-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3,4-thiadiazol-2-amine

5-[(4-fluorophenyl)methyl]-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3,4-thiadiazol-2-amine (PubChem CID 133457420) has the molecular formula C16H18FN5S and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3,4-thiadiazol-2-amine
PubChem CID133457420
Molecular FormulaC16H18FN5S
Molecular Weight331.42 g/mol
Exact Mass331.13
IUPAC Name5-[(4-fluorophenyl)methyl]-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3,4-thiadiazol-2-amine
SMILESCn1cc(CCCNc2nnc(Cc3ccc(F)cc3)s2)cn1
InChIInChI=1S/C16H18FN5S/c1-22-11-13(10-19-22)3-2-8-18-16-21-20-15(23-16)9-12-4-6-14(17)7-5-12/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,21)
InChIKeyQMONBAWNZFNXJQ-UHFFFAOYSA-N
XLogP3.05
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(4-fluorophenyl)methyl]-N-(3-methoxypropyl)-1,3,4-thiadiazol-2-amine
CID 133465791
1-[4-[2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]ethyl]piperazin-1-yl]ethanone
CID 133456144
N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730059
5-[(4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)propyl]-1,3,4-thiadiazol-2-amine
CID 133457119
1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]propan-2-ol
CID 133465775
3-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2,2-dimethylpropanamide
CID 133456342
2-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-N-propan-2-ylacetamide
CID 133466123
5-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
CID 80689197
4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103734755
N-[1-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-methylpropan-2-yl]methanesulfonamide
CID 133457944
5-[(4-fluorophenyl)methyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 133466060
5-[(4-fluorophenyl)methyl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]-1,3,4-thiadiazol-2-amine
CID 133456278

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3,4-thiadiazol-2-amine (CID 133457420) is 5-[(4-fluorophenyl)methyl]-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3,4-thiadiazol-2-amine is Cn1cc(CCCNc2nnc(Cc3ccc(F)cc3)s2)cn1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is QMONBAWNZFNXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5S/c1-22-11-13(10-19-22)3-2-8-18-16-21-20-15(23-16)9-12-4-6-14(17)7-5-12/h4-7,10-11H,2-3,8-9H2,1H3,(H,18,21).
What are the key properties of 5-[(4-fluorophenyl)methyl]-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3,4-thiadiazol-2-amine?
5-[(4-fluorophenyl)methyl]-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 331.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-N-[3-(1-methylpyrazol-4-yl)propyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133457420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).