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

C23H23N4OS+ — CID 9166164

IUPAC[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2CC[NH+](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/p+1
InChIKeyNCZLEEBLENZYFX-UHFFFAOYSA-O
MW403.53 g/mol
LogP2.69
Rot. Bonds3

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

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone (PubChem CID 9166164) has the molecular formula C23H23N4OS+ and a molecular weight of 403.53 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone
PubChem CID9166164
Molecular FormulaC23H23N4OS+
Molecular Weight403.53 g/mol
Exact Mass403.16
IUPAC Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone
SMILESCc1cc(C(=O)N2CC[NH+](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/p+1
InChIKeyNCZLEEBLENZYFX-UHFFFAOYSA-O
XLogP2.69
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166165
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 8797010
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2,3-dihydro-1H-inden-5-yl)methanone
CID 9011497
(4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
CID 4748948
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 9225940
(4-methylpiperazin-1-yl)-(2-methylquinolin-4-yl)methanone
CID 60634828
(2S)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-phenoxybutan-1-one
CID 9238943
2-[[4-(2-methylquinoline-4-carbonyl)piperazin-1-ium-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2461886
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(4-methoxyphenyl)ethanone
CID 8796976
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 8797095
1-(2-methylquinoline-4-carbonyl)piperidine-4-carboxylic acid
CID 24698090
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-2-(2-fluorophenyl)sulfanylethanone
CID 9237945

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone (CID 9166164) is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone is Cc1cc(C(=O)N2CC[NH+](Cc3nc4ccccc4s3)CC2)c2ccccc2n1.
What is the InChIKey of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone?
The InChIKey is NCZLEEBLENZYFX-UHFFFAOYSA-O. 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/p+1.
What are the key properties of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone?
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone has a molecular weight of 403.53 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone is sourced from PubChem (CID 9166164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).