3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate

C26H28F3N5O2S — CID 25185007

IUPAC3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN1CCN(CCCOC(=O)Nc2cccc(Cn3nc(-c4cc(F)c(F)c(F)c4)ccc3=S)c2)CC1
InChIInChI=1S/C26H28F3N5O2S/c1-32-9-11-33(12-10-32)8-3-13-36-26(35)30-20-5-2-4-18(14-20)17-34-24(37)7-6-23(31-34)19-15-21(27)25(29)22(28)16-19/h2,4-7,14-16H,3,8-13,17H2,1H3,(H,30,35)
InChIKeyKZKRIPSFDGDWPM-UHFFFAOYSA-N
MW531.60 g/mol
LogP4.93
Rot. Bonds8

About 3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate

3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 25185007) has the molecular formula C26H28F3N5O2S and a molecular weight of 531.60 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID25185007
Molecular FormulaC26H28F3N5O2S
Molecular Weight531.60 g/mol
Exact Mass531.19
IUPAC Name3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN1CCN(CCCOC(=O)Nc2cccc(Cn3nc(-c4cc(F)c(F)c(F)c4)ccc3=S)c2)CC1
InChIInChI=1S/C26H28F3N5O2S/c1-32-9-11-33(12-10-32)8-3-13-36-26(35)30-20-5-2-4-18(14-20)17-34-24(37)7-6-23(31-34)19-15-21(27)25(29)22(28)16-19/h2,4-7,14-16H,3,8-13,17H2,1H3,(H,30,35)
InChIKeyKZKRIPSFDGDWPM-UHFFFAOYSA-N
XLogP4.93
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-pyrrolidin-1-ylpropyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 59849672
3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59849748
ethyl N-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406821
4-(dimethylamino)butyl N-[3-[[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 59849659
(1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride
CID 140580212
ethyl N-[3-[[3-[4-(2-aminoethoxy)-3,5-difluorophenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25128243
ethyl N-[3-[[3-[3,5-difluoro-4-(4-hydroxybutoxy)phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 25127595
3-(dimethylamino)propyl N-[3-[[3-(2,4-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 67492171
3-(4-methylpiperazin-1-yl)propyl N-[3-[(6-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]phenyl]carbamate
CID 25123771
3-(dimethylamino)propyl N-[3-[[3-(3-chlorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
CID 16747499
ethyl N-[3-[[6-oxo-3-[4-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]pyridazin-1-yl]methyl]phenyl]carbamate
CID 59406671
4-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
CID 119902624

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate (CID 25185007) is 3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate is CN1CCN(CCCOC(=O)Nc2cccc(Cn3nc(-c4cc(F)c(F)c(F)c4)ccc3=S)c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is KZKRIPSFDGDWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O2S/c1-32-9-11-33(12-10-32)8-3-13-36-26(35)30-20-5-2-4-18(14-20)17-34-24(37)7-6-23(31-34)19-15-21(27)25(29)22(28)16-19/h2,4-7,14-16H,3,8-13,17H2,1H3,(H,30,35).
What are the key properties of 3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate?
3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 531.60 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propyl N-[3-[[6-sulfanylidene-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 25185007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).