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

C25H22N4OS2 — CID 3225147

IUPAC[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone
SMILESO=C(c1cc2sccc2n1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C25H22N4OS2/c30-24(21-16-23-20(10-15-31-23)29(21)17-18-6-2-1-3-7-18)27-11-13-28(14-12-27)25-26-19-8-4-5-9-22(19)32-25/h1-10,15-16H,11-14,17H2
InChIKeyZNLGNSHCFAJSTE-UHFFFAOYSA-N
MW458.61 g/mol
LogP5.32
Rot. Bonds4

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

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone (PubChem CID 3225147) has the molecular formula C25H22N4OS2 and a molecular weight of 458.61 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone
PubChem CID3225147
Molecular FormulaC25H22N4OS2
Molecular Weight458.61 g/mol
Exact Mass458.12
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone
SMILESO=C(c1cc2sccc2n1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C25H22N4OS2/c30-24(21-16-23-20(10-15-31-23)29(21)17-18-6-2-1-3-7-18)27-11-13-28(14-12-27)25-26-19-8-4-5-9-22(19)32-25/h1-10,15-16H,11-14,17H2
InChIKeyZNLGNSHCFAJSTE-UHFFFAOYSA-N
XLogP5.32
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzylpiperazin-4-ium-1-yl)-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone
CID 7437557
(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]-pyridin-4-ylmethanone
CID 121082961
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[2-(difluoromethyl)pyrazol-3-yl]methanone
CID 70770931
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide
CID 12005792
1-phenyl-2-[5-(piperidine-1-carbonyl)thieno[3,2-b]pyrrol-4-yl]ethanone
CID 1428087
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 70777309
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,1,3-benzoxadiazol-5-yl)methanone
CID 70706577

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone (CID 3225147) is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone is O=C(c1cc2sccc2n1Cc1ccccc1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone?
The InChIKey is ZNLGNSHCFAJSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4OS2/c30-24(21-16-23-20(10-15-31-23)29(21)17-18-6-2-1-3-7-18)27-11-13-28(14-12-27)25-26-19-8-4-5-9-22(19)32-25/h1-10,15-16H,11-14,17H2.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone?
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone has a molecular weight of 458.61 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-benzylthieno[3,2-b]pyrrol-5-yl)methanone is sourced from PubChem (CID 3225147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).