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

C19H22N4S2 — CID 24949693

IUPAC2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
SMILESc1ccc(N2CCN(CCCSc3nc4ccccc4s3)CC2)nc1
InChIInChI=1S/C19H22N4S2/c1-2-7-17-16(6-1)21-19(25-17)24-15-5-10-22-11-13-23(14-12-22)18-8-3-4-9-20-18/h1-4,6-9H,5,10-15H2
InChIKeyWFKQHFRAVGTTCE-UHFFFAOYSA-N
MW370.55 g/mol
LogP4.00
Rot. Bonds6

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

2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole (PubChem CID 24949693) has the molecular formula C19H22N4S2 and a molecular weight of 370.55 g/mol. Its IUPAC name is 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
PubChem CID24949693
Molecular FormulaC19H22N4S2
Molecular Weight370.55 g/mol
Exact Mass370.13
IUPAC Name2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
SMILESc1ccc(N2CCN(CCCSc3nc4ccccc4s3)CC2)nc1
InChIInChI=1S/C19H22N4S2/c1-2-7-17-16(6-1)21-19(25-17)24-15-5-10-22-11-13-23(14-12-22)18-8-3-4-9-20-18/h1-4,6-9H,5,10-15H2
InChIKeyWFKQHFRAVGTTCE-UHFFFAOYSA-N
XLogP4.00
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(1,3-Benzothiazol-2-yl)pyridin-2-amine
CID 4868360
N-[(E)-pyridin-2-ylmethylideneamino]-1,3-benzothiazol-2-amine
CID 9566818
1,3-Benzothiazol-2-amine, 6-fluoro-N-[4-(2-pyridinyl)-2-thiazolyl]-
CID 7086352
2-(1,4''-Bipiperidin-1''-yl)thiazolo[4,5-b]pyridine
CID 45482707
2-(1,4''-Bipiperidin-1''-yl)thiazolo[4,5-c]pyridine
CID 45482781
S-21007
CID 9863146
8-(4-Prop-2-enylpiperazin-1-yl)-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 10756517
N,N'-bis(1,3-benzothiazol-2-yl)-N,N'-dimethylethane-1,2-diamine
CID 23656211
2-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-1,3-benzothiazole
CID 60165418
2-(Pyridin-2-ylsulfanylmethyl)-1,3-benzothiazole
CID 2417513
4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide
CID 3191992
2-Piperidinobenzothiazole
CID 76105

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole (CID 24949693) is 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole is c1ccc(N2CCN(CCCSc3nc4ccccc4s3)CC2)nc1.
What is the InChIKey of 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole?
The InChIKey is WFKQHFRAVGTTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S2/c1-2-7-17-16(6-1)21-19(25-17)24-15-5-10-22-11-13-23(14-12-22)18-8-3-4-9-20-18/h1-4,6-9H,5,10-15H2.
What are the key properties of 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole?
2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole has a molecular weight of 370.55 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-pyridin-2-ylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 24949693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).