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

C24H23N3OS — CID 138753526

IUPAC2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-1,3-benzothiazole
SMILESCOc1ccccc1N1CCN(c2ccc(-c3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C24H23N3OS/c1-28-22-8-4-3-7-21(22)27-16-14-26(15-17-27)19-12-10-18(11-13-19)24-25-20-6-2-5-9-23(20)29-24/h2-13H,14-17H2,1H3
InChIKeyBVLHAQVEXWOOLI-UHFFFAOYSA-N
MW401.54 g/mol
LogP5.30
Rot. Bonds4

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

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-1,3-benzothiazole (PubChem CID 138753526) has the molecular formula C24H23N3OS and a molecular weight of 401.54 g/mol. Its IUPAC name is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-1,3-benzothiazole
PubChem CID138753526
Molecular FormulaC24H23N3OS
Molecular Weight401.54 g/mol
Exact Mass401.16
IUPAC Name2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-1,3-benzothiazole
SMILESCOc1ccccc1N1CCN(c2ccc(-c3nc4ccccc4s3)cc2)CC1
InChIInChI=1S/C24H23N3OS/c1-28-22-8-4-3-7-21(22)27-16-14-26(15-17-27)19-12-10-18(11-13-19)24-25-20-6-2-5-9-23(20)29-24/h2-13H,14-17H2,1H3
InChIKeyBVLHAQVEXWOOLI-UHFFFAOYSA-N
XLogP5.30
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.30
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-1,3-benzothiazole (CID 138753526) is 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-1,3-benzothiazole is COc1ccccc1N1CCN(c2ccc(-c3nc4ccccc4s3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-1,3-benzothiazole?
The InChIKey is BVLHAQVEXWOOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3OS/c1-28-22-8-4-3-7-21(22)27-16-14-26(15-17-27)19-12-10-18(11-13-19)24-25-20-6-2-5-9-23(20)29-24/h2-13H,14-17H2,1H3.
What are the key properties of 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-1,3-benzothiazole?
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-1,3-benzothiazole has a molecular weight of 401.54 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 138753526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).