3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

C26H29N7O3S — CID 59849748

IUPAC3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN1CCN(CCCOC(=O)Nc2cccc(Cn3nc(-c4ccc5nsnc5c4)ccc3=O)c2)CC1
InChIInChI=1S/C26H29N7O3S/c1-31-11-13-32(14-12-31)10-3-15-36-26(35)27-21-5-2-4-19(16-21)18-33-25(34)9-8-22(28-33)20-6-7-23-24(17-20)30-37-29-23/h2,4-9,16-17H,3,10-15,18H2,1H3,(H,27,35)
InChIKeyGRIAURKKYKEZFD-UHFFFAOYSA-N
MW519.63 g/mol
LogP3.15
Rot. Bonds8

About 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate

3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 59849748) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID59849748
Molecular FormulaC26H29N7O3S
Molecular Weight519.63 g/mol
Exact Mass519.21
IUPAC Name3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN1CCN(CCCOC(=O)Nc2cccc(Cn3nc(-c4ccc5nsnc5c4)ccc3=O)c2)CC1
InChIInChI=1S/C26H29N7O3S/c1-31-11-13-32(14-12-31)10-3-15-36-26(35)27-21-5-2-4-19(16-21)18-33-25(34)9-8-22(28-33)20-6-7-23-24(17-20)30-37-29-23/h2,4-9,16-17H,3,10-15,18H2,1H3,(H,27,35)
InChIKeyGRIAURKKYKEZFD-UHFFFAOYSA-N
XLogP3.15
TPSA105.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate (CID 59849748) is 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is CN1CCN(CCCOC(=O)Nc2cccc(Cn3nc(-c4ccc5nsnc5c4)ccc3=O)c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is GRIAURKKYKEZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-31-11-13-32(14-12-31)10-3-15-36-26(35)27-21-5-2-4-19(16-21)18-33-25(34)9-8-22(28-33)20-6-7-23-24(17-20)30-37-29-23/h2,4-9,16-17H,3,10-15,18H2,1H3,(H,27,35).
What are the key properties of 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate?
3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 519.63 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propyl N-[3-[[3-(2,1,3-benzothiadiazol-5-yl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 59849748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).