[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone

C25H28N4O3S — CID 5308023

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone
SMILESO=C(c1ccc2nc(N3CCCCC3)sc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H28N4O3S/c30-24(19-5-6-20-23(15-19)33-25(26-20)29-8-2-1-3-9-29)28-12-10-27(11-13-28)16-18-4-7-21-22(14-18)32-17-31-21/h4-7,14-15H,1-3,8-13,16-17H2
InChIKeyKKXJSGFNAUEGMO-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.97
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone (PubChem CID 5308023) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone
PubChem CID5308023
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone
SMILESO=C(c1ccc2nc(N3CCCCC3)sc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H28N4O3S/c30-24(19-5-6-20-23(15-19)33-25(26-20)29-8-2-1-3-9-29)28-12-10-27(11-13-28)16-18-4-7-21-22(14-18)32-17-31-21/h4-7,14-15H,1-3,8-13,16-17H2
InChIKeyKKXJSGFNAUEGMO-UHFFFAOYSA-N
XLogP3.97
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone (CID 5308023) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone is O=C(c1ccc2nc(N3CCCCC3)sc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone?
The InChIKey is KKXJSGFNAUEGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c30-24(19-5-6-20-23(15-19)33-25(26-20)29-8-2-1-3-9-29)28-12-10-27(11-13-28)16-18-4-7-21-22(14-18)32-17-31-21/h4-7,14-15H,1-3,8-13,16-17H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone has a molecular weight of 464.59 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)methanone is sourced from PubChem (CID 5308023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).