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

C23H25N2OS+ — CID 6989243

IUPAC(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)s1
InChIInChI=1S/C23H24N2OS/c1-18-12-13-21(27-18)23(26)25-16-14-24(15-17-25)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,22H,14-17H2,1H3/p+1
InChIKeyBYVMPVQLMOYBQY-UHFFFAOYSA-O
MW377.53 g/mol
LogP3.19
Rot. Bonds4

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

(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone (PubChem CID 6989243) has the molecular formula C23H25N2OS+ and a molecular weight of 377.53 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone
PubChem CID6989243
Molecular FormulaC23H25N2OS+
Molecular Weight377.53 g/mol
Exact Mass377.17
IUPAC Name(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)s1
InChIInChI=1S/C23H24N2OS/c1-18-12-13-21(27-18)23(26)25-16-14-24(15-17-25)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,22H,14-17H2,1H3/p+1
InChIKeyBYVMPVQLMOYBQY-UHFFFAOYSA-O
XLogP3.19
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-benzhydrylpiperazin-4-ium-1-yl)-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
CID 4748948
(4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041253
(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 7066709
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 7221591
(4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone
CID 7452862
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride
CID 44655404
(5-methylthiophen-2-yl)-morpholin-4-ylmethanone
CID 59130289
4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide
CID 4228452
1-[2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenylethyl]piperidin-2-one
CID 56506103
2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-1-pyrrolidin-1-ylethanone
CID 9117201
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 4807256

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone (CID 6989243) is (4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)s1.
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone?
The InChIKey is BYVMPVQLMOYBQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N2OS/c1-18-12-13-21(27-18)23(26)25-16-14-24(15-17-25)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-13,22H,14-17H2,1H3/p+1.
What are the key properties of (4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone?
(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone has a molecular weight of 377.53 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 6989243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).