2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole

C15H21N3S2 — CID 17390776

IUPAC2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
SMILESCN1CCN(CCCSc2nc3ccccc3s2)CC1
InChIInChI=1S/C15H21N3S2/c1-17-8-10-18(11-9-17)7-4-12-19-15-16-13-5-2-3-6-14(13)20-15/h2-3,5-6H,4,7-12H2,1H3
InChIKeyKNTJYZKTVNDZMD-UHFFFAOYSA-N
MW307.49 g/mol
LogP3.03
Rot. Bonds5

About 2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole

2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole (PubChem CID 17390776) has the molecular formula C15H21N3S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is 2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
PubChem CID17390776
Molecular FormulaC15H21N3S2
Molecular Weight307.49 g/mol
Exact Mass307.12
IUPAC Name2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
SMILESCN1CCN(CCCSc2nc3ccccc3s2)CC1
InChIInChI=1S/C15H21N3S2/c1-17-8-10-18(11-9-17)7-4-12-19-15-16-13-5-2-3-6-14(13)20-15/h2-3,5-6H,4,7-12H2,1H3
InChIKeyKNTJYZKTVNDZMD-UHFFFAOYSA-N
XLogP3.03
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-1,3-benzothiazole
CID 24949690
4-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]piperazin-1-yl]dithiazol-5-one
CID 164620134
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine
CID 60648664
2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole
CID 4212167
2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole
CID 847090
tert-butyl 4-[3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]propyl]piperazine-1-carboxylate
CID 55866145
1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol
CID 64812798
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-dimorpholin-4-yl-sulfanylidene-λ5-phosphane
CID 23968840
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile
CID 106805091

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole (CID 17390776) is 2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole is CN1CCN(CCCSc2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole?
The InChIKey is KNTJYZKTVNDZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S2/c1-17-8-10-18(11-9-17)7-4-12-19-15-16-13-5-2-3-6-14(13)20-15/h2-3,5-6H,4,7-12H2,1H3.
What are the key properties of 2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole?
2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole has a molecular weight of 307.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 17390776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).