[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone

C23H22N4OS — CID 9166165

IUPAC[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c2ccccc2n1
InChIInChI=1S/C23H22N4OS/c1-16-14-18(17-6-2-3-7-19(17)24-16)23(28)27-12-10-26(11-13-27)15-22-25-20-8-4-5-9-21(20)29-22/h2-9,14H,10-13,15H2,1H3
InChIKeyNCZLEEBLENZYFX-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.11
Rot. Bonds3

About [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone (PubChem CID 9166165) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone
PubChem CID9166165
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c2ccccc2n1
InChIInChI=1S/C23H22N4OS/c1-16-14-18(17-6-2-3-7-19(17)24-16)23(28)27-12-10-26(11-13-27)15-22-25-20-8-4-5-9-21(20)29-22/h2-9,14H,10-13,15H2,1H3
InChIKeyNCZLEEBLENZYFX-UHFFFAOYSA-N
XLogP4.11
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone 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

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166164
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 122159174
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 9238002
4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 9070499
(4-methylpiperazin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 60634828
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 9225899
N-[5-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]acetamide
CID 31748019
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 51206243

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone (CID 9166165) is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone is Cc1cc(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c2ccccc2n1.
What is the InChIKey of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone?
The InChIKey is NCZLEEBLENZYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-16-14-18(17-6-2-3-7-19(17)24-16)23(28)27-12-10-26(11-13-27)15-22-25-20-8-4-5-9-21(20)29-22/h2-9,14H,10-13,15H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone?
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone has a molecular weight of 402.52 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone is sourced from PubChem (CID 9166165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).