N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine

C17H21F2N3S2 — CID 45208942

IUPACN-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine
SMILESCc1c(C(C)NC2CSCCSC2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C17H21F2N3S2/c1-11(21-14-9-23-5-6-24-10-14)15-8-20-22(12(15)2)17-4-3-13(18)7-16(17)19/h3-4,7-8,11,14,21H,5-6,9-10H2,1-2H3
InChIKeyJNWQVSQDAKSHLW-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.96
Rot. Bonds4

About N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine

N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine (PubChem CID 45208942) has the molecular formula C17H21F2N3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine.

Molecular Properties

Compound NameN-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine
PubChem CID45208942
Molecular FormulaC17H21F2N3S2
Molecular Weight369.51 g/mol
Exact Mass369.11
IUPAC NameN-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine
SMILESCc1c(C(C)NC2CSCCSC2)cnn1-c1ccc(F)cc1F
InChIInChI=1S/C17H21F2N3S2/c1-11(21-14-9-23-5-6-24-10-14)15-8-20-22(12(15)2)17-4-3-13(18)7-16(17)19/h3-4,7-8,11,14,21H,5-6,9-10H2,1-2H3
InChIKeyJNWQVSQDAKSHLW-UHFFFAOYSA-N
XLogP3.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine?
The IUPAC name of N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine (CID 45208942) is N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine.
What is the SMILES notation for N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine?
The canonical SMILES for N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine is Cc1c(C(C)NC2CSCCSC2)cnn1-c1ccc(F)cc1F.
What is the InChIKey of N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine?
The InChIKey is JNWQVSQDAKSHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3S2/c1-11(21-14-9-23-5-6-24-10-14)15-8-20-22(12(15)2)17-4-3-13(18)7-16(17)19/h3-4,7-8,11,14,21H,5-6,9-10H2,1-2H3.
What are the key properties of N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine?
N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine has a molecular weight of 369.51 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl]-1,4-dithiepan-6-amine is sourced from PubChem (CID 45208942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).