(4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone

C32H30N3OS+ — CID 4748948

IUPAC(4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c3ccccc3n2)s1
InChIInChI=1S/C32H29N3OS/c1-23-16-17-30(37-23)29-22-27(26-14-8-9-15-28(26)33-29)32(36)35-20-18-34(19-21-35)31(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-17,22,31H,18-21H2,1H3/p+1
InChIKeyUDSBGEHFURODHB-UHFFFAOYSA-O
MW504.68 g/mol
LogP5.40
Rot. Bonds5

About (4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone

(4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone (PubChem CID 4748948) has the molecular formula C32H30N3OS+ and a molecular weight of 504.68 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
PubChem CID4748948
Molecular FormulaC32H30N3OS+
Molecular Weight504.68 g/mol
Exact Mass504.21
IUPAC Name(4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c3ccccc3n2)s1
InChIInChI=1S/C32H29N3OS/c1-23-16-17-30(37-23)29-22-27(26-14-8-9-15-28(26)33-29)32(36)35-20-18-34(19-21-35)31(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-17,22,31H,18-21H2,1H3/p+1
InChIKeyUDSBGEHFURODHB-UHFFFAOYSA-O
XLogP5.40
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.68
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone with MolForge

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
CID 1010741
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
CID 1022891
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166164
2-(5-methylthiophen-2-yl)-N-[2-[4-[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]piperazin-1-yl]ethyl]quinoline-4-carboxamide
CID 4083806
[2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2931335
2-(5-methylthiophen-2-yl)quinoline-4-carbonyl chloride
CID 46779249
[4-[6-(5-methylthiophen-2-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]piperazin-1-yl]-phenylmethanone
CID 46689804
1-[4-[2-(4-methylphenyl)quinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 2344841
[2-(3-methylphenyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 3533983
[8-methyl-2-(5-methylthiophen-2-yl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 35330795
[2-(2,5-dimethylphenyl)quinolin-4-yl]-morpholin-4-ylmethanone
CID 899152
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166165

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone (CID 4748948) is (4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)c3ccccc3n2)s1.
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone?
The InChIKey is UDSBGEHFURODHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H29N3OS/c1-23-16-17-30(37-23)29-22-27(26-14-8-9-15-28(26)33-29)32(36)35-20-18-34(19-21-35)31(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-17,22,31H,18-21H2,1H3/p+1.
What are the key properties of (4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone?
(4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone has a molecular weight of 504.68 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone is sourced from PubChem (CID 4748948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).