2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole

C18H25N4O2S2+ — CID 9343804

IUPAC2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole
SMILESC[NH+]1CCN(c2nc(-c3ccc4c(c3)CCCN4S(C)(=O)=O)cs2)CC1
InChIInChI=1S/C18H24N4O2S2/c1-20-8-10-21(11-9-20)18-19-16(13-25-18)14-5-6-17-15(12-14)4-3-7-22(17)26(2,23)24/h5-6,12-13H,3-4,7-11H2,1-2H3/p+1
InChIKeyZZJPCMBBOPPDSV-UHFFFAOYSA-O
MW393.56 g/mol
LogP0.86
Rot. Bonds3

About 2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole

2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole (PubChem CID 9343804) has the molecular formula C18H25N4O2S2+ and a molecular weight of 393.56 g/mol. Its IUPAC name is 2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole
PubChem CID9343804
Molecular FormulaC18H25N4O2S2+
Molecular Weight393.56 g/mol
Exact Mass393.14
IUPAC Name2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole
SMILESC[NH+]1CCN(c2nc(-c3ccc4c(c3)CCCN4S(C)(=O)=O)cs2)CC1
InChIInChI=1S/C18H24N4O2S2/c1-20-8-10-21(11-9-20)18-19-16(13-25-18)14-5-6-17-15(12-14)4-3-7-22(17)26(2,23)24/h5-6,12-13H,3-4,7-11H2,1-2H3/p+1
InChIKeyZZJPCMBBOPPDSV-UHFFFAOYSA-O
XLogP0.86
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 9343863
2-(1-methoxyethyl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole
CID 136512826
4-methyl-2-[[4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazol-2-yl]methyl]-1,3-thiazole
CID 9422843
2-(3,4-dimethoxyphenyl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole
CID 29109661
4-[2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 8895584
(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]methanone
CID 27039682
4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-pyridin-4-yl-1,3-thiazole
CID 31263057
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazole
CID 8008780
4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-2-piperidin-4-yl-1,3-thiazole;hydrochloride
CID 119035720
2-(3-fluorophenyl)-4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazole
CID 9356449
N-[4-(1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 1458463
1-methyl-5-(2-piperidin-1-yl-1,3-thiazol-4-yl)-3H-indol-2-one
CID 9420001

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole?
The IUPAC name of 2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole (CID 9343804) is 2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole.
What is the SMILES notation for 2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole?
The canonical SMILES for 2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole is C[NH+]1CCN(c2nc(-c3ccc4c(c3)CCCN4S(C)(=O)=O)cs2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole?
The InChIKey is ZZJPCMBBOPPDSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24N4O2S2/c1-20-8-10-21(11-9-20)18-19-16(13-25-18)14-5-6-17-15(12-14)4-3-7-22(17)26(2,23)24/h5-6,12-13H,3-4,7-11H2,1-2H3/p+1.
What are the key properties of 2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole?
2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole has a molecular weight of 393.56 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-4-ium-1-yl)-4-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-1,3-thiazole is sourced from PubChem (CID 9343804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).