(4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone

C24H25N2OS+ — CID 7214642

IUPAC(4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1CC2)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C24H24N2OS/c27-24(26-14-12-25(13-15-26)17-18-6-2-1-3-7-18)22-16-20-11-10-19-8-4-5-9-21(19)23(20)28-22/h1-9,16H,10-15,17H2/p+1
InChIKeyMEWZJORQFBIFGA-UHFFFAOYSA-O
MW389.54 g/mol
LogP3.05
Rot. Bonds3

About (4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone

(4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone (PubChem CID 7214642) has the molecular formula C24H25N2OS+ and a molecular weight of 389.54 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
PubChem CID7214642
Molecular FormulaC24H25N2OS+
Molecular Weight389.54 g/mol
Exact Mass389.17
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
SMILESO=C(c1cc2c(s1)-c1ccccc1CC2)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C24H24N2OS/c27-24(26-14-12-25(13-15-26)17-18-6-2-1-3-7-18)22-16-20-11-10-19-8-4-5-9-21(19)23(20)28-22/h1-9,16H,10-15,17H2/p+1
InChIKeyMEWZJORQFBIFGA-UHFFFAOYSA-O
XLogP3.05
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-benzylsulfonylpiperazin-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 27757222
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CID 119415545
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561069
4,5-dihydrobenzo[g][1]benzothiol-2-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 34452106
4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2,6-dimethylmorpholin-4-yl)methanone
CID 24559354
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
[4-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51144850
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 27852627
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9162529
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 46533370
[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone
CID 78832003
(4-benzylpiperidin-1-yl)-(4H-thieno[3,2-c]chromen-2-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone (CID 7214642) is (4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone is O=C(c1cc2c(s1)-c1ccccc1CC2)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone?
The InChIKey is MEWZJORQFBIFGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24N2OS/c27-24(26-14-12-25(13-15-26)17-18-6-2-1-3-7-18)22-16-20-11-10-19-8-4-5-9-21(19)23(20)28-22/h1-9,16H,10-15,17H2/p+1.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone?
(4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone has a molecular weight of 389.54 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-(4,5-dihydrobenzo[g][1]benzothiol-2-yl)methanone is sourced from PubChem (CID 7214642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).