2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole

C25H25N3S2 — CID 4212167

IUPAC2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole
SMILESc1ccc(C(c2ccccc2)N2CCN(CSc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C25H25N3S2/c1-3-9-20(10-4-1)24(21-11-5-2-6-12-21)28-17-15-27(16-18-28)19-29-25-26-22-13-7-8-14-23(22)30-25/h1-14,24H,15-19H2
InChIKeyPPVGZWGIENGLQS-UHFFFAOYSA-N
MW431.63 g/mol
LogP5.75
Rot. Bonds6

About 2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole

2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 4212167) has the molecular formula C25H25N3S2 and a molecular weight of 431.63 g/mol. Its IUPAC name is 2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole
PubChem CID4212167
Molecular FormulaC25H25N3S2
Molecular Weight431.63 g/mol
Exact Mass431.15
IUPAC Name2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole
SMILESc1ccc(C(c2ccccc2)N2CCN(CSc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C25H25N3S2/c1-3-9-20(10-4-1)24(21-11-5-2-6-12-21)28-17-15-27(16-18-28)19-29-25-26-22-13-7-8-14-23(22)30-25/h1-14,24H,15-19H2
InChIKeyPPVGZWGIENGLQS-UHFFFAOYSA-N
XLogP5.75
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.63
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
1-(1,3-benzothiazol-2-ylsulfanylmethyl)pyridin-2-one
CID 21179246
2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
CID 17390776
2-[4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78797406
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]ethanone
CID 90603326
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenylmethoxyacetamide
CID 32577583
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 1284776
1-[4-(1,3-benzothiazol-2-yldisulfanyl)piperazin-1-yl]propan-2-ol
CID 132988816
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]acetic acid
CID 43241042

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole (CID 4212167) is 2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole is c1ccc(C(c2ccccc2)N2CCN(CSc3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is PPVGZWGIENGLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3S2/c1-3-9-20(10-4-1)24(21-11-5-2-6-12-21)28-17-15-27(16-18-28)19-29-25-26-22-13-7-8-14-23(22)30-25/h1-14,24H,15-19H2.
What are the key properties of 2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole?
2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 431.63 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzhydrylpiperazin-1-yl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 4212167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).