N-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine

C17H22FN3S2 — CID 45243225

IUPACN-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine
SMILESCc1c(C(C)NC2CSCCSC2)cnn1-c1cccc(F)c1
InChIInChI=1S/C17H22FN3S2/c1-12(20-15-10-22-6-7-23-11-15)17-9-19-21(13(17)2)16-5-3-4-14(18)8-16/h3-5,8-9,12,15,20H,6-7,10-11H2,1-2H3
InChIKeyNPDYBWFZIYRKEH-UHFFFAOYSA-N
MW351.52 g/mol
LogP3.82
Rot. Bonds4

About N-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine

N-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine (PubChem CID 45243225) has the molecular formula C17H22FN3S2 and a molecular weight of 351.52 g/mol. Its IUPAC name is N-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine
PubChem CID45243225
Molecular FormulaC17H22FN3S2
Molecular Weight351.52 g/mol
Exact Mass351.12
IUPAC NameN-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine
SMILESCc1c(C(C)NC2CSCCSC2)cnn1-c1cccc(F)c1
InChIInChI=1S/C17H22FN3S2/c1-12(20-15-10-22-6-7-23-11-15)17-9-19-21(13(17)2)16-5-3-4-14(18)8-16/h3-5,8-9,12,15,20H,6-7,10-11H2,1-2H3
InChIKeyNPDYBWFZIYRKEH-UHFFFAOYSA-N
XLogP3.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine?
The IUPAC name of N-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine (CID 45243225) is N-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine is Cc1c(C(C)NC2CSCCSC2)cnn1-c1cccc(F)c1.
What is the InChIKey of N-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine?
The InChIKey is NPDYBWFZIYRKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3S2/c1-12(20-15-10-22-6-7-23-11-15)17-9-19-21(13(17)2)16-5-3-4-14(18)8-16/h3-5,8-9,12,15,20H,6-7,10-11H2,1-2H3.
What are the key properties of N-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine?
N-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine has a molecular weight of 351.52 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 45243225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).