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

C17H22FN3S2 — CID 42396097

IUPACN-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine
SMILESCc1c([C@H](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/t12-/m0/s1
InChIKeyNPDYBWFZIYRKEH-LBPRGKRZSA-N
MW351.52 g/mol
LogP3.82
Rot. Bonds4

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

N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine (PubChem CID 42396097) has the molecular formula C17H22FN3S2 and a molecular weight of 351.52 g/mol. Its IUPAC name is N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine
PubChem CID42396097
Molecular FormulaC17H22FN3S2
Molecular Weight351.52 g/mol
Exact Mass351.12
IUPAC NameN-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine
SMILESCc1c([C@H](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/t12-/m0/s1
InChIKeyNPDYBWFZIYRKEH-LBPRGKRZSA-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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Related Compounds

N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-1,4-dithiepan-6-amine
CID 45178896
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine;hydrochloride
CID 154896679
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)ethanamine
CID 45215486
(1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 25299151
(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 25364114
N-[(1R)-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]cyclopentanamine
CID 25450844
(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine
CID 25296947
N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]cyclohexanamine
CID 45208565
N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45219984
N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45231274
N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-oxo-4-phenylbutanamide
CID 97145584
1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
CID 25481660

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine?
The IUPAC name of N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine (CID 42396097) is N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine is Cc1c([C@H](C)NC2CSCCSC2)cnn1-c1cccc(F)c1.
What is the InChIKey of N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine?
The InChIKey is NPDYBWFZIYRKEH-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of N-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine?
N-[(1S)-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-[(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 42396097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).