(4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone

C25H26N3OS+ — CID 7437557

IUPAC(4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone
SMILESO=C(c1cc2sccc2n1Cc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C25H25N3OS/c29-25(27-14-12-26(13-15-27)18-20-7-3-1-4-8-20)23-17-24-22(11-16-30-24)28(23)19-21-9-5-2-6-10-21/h1-11,16-17H,12-15,18-19H2/p+1
InChIKeyZARRXHHXXVKVQG-UHFFFAOYSA-O
MW416.57 g/mol
LogP3.29
Rot. Bonds5

About (4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone

(4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone (PubChem CID 7437557) has the molecular formula C25H26N3OS+ and a molecular weight of 416.57 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone
PubChem CID7437557
Molecular FormulaC25H26N3OS+
Molecular Weight416.57 g/mol
Exact Mass416.18
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone
SMILESO=C(c1cc2sccc2n1Cc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C25H25N3OS/c29-25(27-14-12-26(13-15-27)18-20-7-3-1-4-8-20)23-17-24-22(11-16-30-24)28(23)19-21-9-5-2-6-10-21/h1-11,16-17H,12-15,18-19H2/p+1
InChIKeyZARRXHHXXVKVQG-UHFFFAOYSA-O
XLogP3.29
TPSA29.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylthieno[3,2-b]pyrrol-5-yl)-(4-cyclopentylpiperazin-1-yl)methanone
CID 3225183
(4-benzylthieno[3,2-b]pyrrol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 3225159
(4-benzylpiperidin-1-yl)-[4-[(4-fluorophenyl)methyl]thieno[3,2-b]pyrrol-5-yl]methanone
CID 1427980
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone
CID 3225147
(4-benzylpiperazin-4-ium-1-yl)-[6-[(Z)-but-2-enyl]thieno[2,3-b]pyrrol-5-yl]methanone
CID 7328397
4-benzyl-N-propylthieno[3,2-b]pyrrole-5-carboxamide
CID 3225185
1-phenyl-2-[5-(piperidine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]ethanone
CID 1428087
N-benzhydryl-4-benzylthieno[3,2-b]pyrrole-5-carboxamide
CID 3225191
4-benzyl-N-prop-2-ynylthieno[3,2-b]pyrrole-5-carboxamide
CID 89336756
4-benzyl-N-[(1S)-1-phenylethyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 51889638
4-benzyl-N-prop-2-enylthieno[3,2-b]pyrrole-5-carboxamide
CID 3225128
4-benzyl-N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 7437560

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone (CID 7437557) is (4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone is O=C(c1cc2sccc2n1Cc1ccccc1)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone?
The InChIKey is ZARRXHHXXVKVQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N3OS/c29-25(27-14-12-26(13-15-27)18-20-7-3-1-4-8-20)23-17-24-22(11-16-30-24)28(23)19-21-9-5-2-6-10-21/h1-11,16-17H,12-15,18-19H2/p+1.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone?
(4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone has a molecular weight of 416.57 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone is sourced from PubChem (CID 7437557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).