2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole

C23H22N4S — CID 71292342

IUPAC2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole
SMILESc1cncc(CN2CCN(c3ccc(-c4nc5ccccc5s4)cc3)CC2)c1
InChIInChI=1S/C23H22N4S/c1-2-6-22-21(5-1)25-23(28-22)19-7-9-20(10-8-19)27-14-12-26(13-15-27)17-18-4-3-11-24-16-18/h1-11,16H,12-15,17H2
InChIKeyDYVCTIXHVVAAMZ-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.68
Rot. Bonds4

About 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole

2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole (PubChem CID 71292342) has the molecular formula C23H22N4S and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole
PubChem CID71292342
Molecular FormulaC23H22N4S
Molecular Weight386.52 g/mol
Exact Mass386.16
IUPAC Name2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole
SMILESc1cncc(CN2CCN(c3ccc(-c4nc5ccccc5s4)cc3)CC2)c1
InChIInChI=1S/C23H22N4S/c1-2-6-22-21(5-1)25-23(28-22)19-7-9-20(10-8-19)27-14-12-26(13-15-27)17-18-4-3-11-24-16-18/h1-11,16H,12-15,17H2
InChIKeyDYVCTIXHVVAAMZ-UHFFFAOYSA-N
XLogP4.68
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

2-(p-Dimethylaminostyryl)benzothiazole
CID 5378081
Thioflavin T
CID 16953
4-(1,3-benzothiazol-2-yl)-N,N-dimethylaniline
CID 95755
Benzenamine, N,N-dimethyl-4-(6-methyl-2-benzothiazolyl)-
CID 82450
2-(2-Pyridinyl)benzothiazole
CID 12856
Styryl 7
CID 1549069
2-(4-(Dimethylamino)phenyl)-3,6-dimethyl-1,3-benzothiazol-3-ium
CID 16954
1-[3-(4-methylpiperazin-1-yl)propyl]-3-[5-(thiophen-3-yl)pyridin-3-yl]-1H-indole
CID 5329366
(R)-4-methyl-5-(6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinolin-2-yl)-2-(pyridin-2-yl)thiazole
CID 11546121
4-(Benzo[d]thiazol-2-yl)-1-benzylpyridin-1-ium bromide
CID 44660009
2-(3-Pyridyl)benzothiazole
CID 235922
2-(Pyridin-2-ylsulfanylmethyl)-1,3-benzothiazole
CID 2417513

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole (CID 71292342) is 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole is c1cncc(CN2CCN(c3ccc(-c4nc5ccccc5s4)cc3)CC2)c1.
What is the InChIKey of 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole?
The InChIKey is DYVCTIXHVVAAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4S/c1-2-6-22-21(5-1)25-23(28-22)19-7-9-20(10-8-19)27-14-12-26(13-15-27)17-18-4-3-11-24-16-18/h1-11,16H,12-15,17H2.
What are the key properties of 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole?
2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole has a molecular weight of 386.52 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 71292342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).