2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole

C23H27N7O2S2 — CID 656240

IUPAC2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H27N7O2S2/c1-3-20(22-25-26-27-30(22)16-34(31,32)18-10-8-17(2)9-11-18)28-12-14-29(15-13-28)23-24-19-6-4-5-7-21(19)33-23/h4-11,20H,3,12-16H2,1-2H3
InChIKeyGYKMEFCRUFUXED-UHFFFAOYSA-N
MW497.65 g/mol
LogP3.30
Rot. Bonds7

About 2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 656240) has the molecular formula C23H27N7O2S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is 2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID656240
Molecular FormulaC23H27N7O2S2
Molecular Weight497.65 g/mol
Exact Mass497.17
IUPAC Name2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C23H27N7O2S2/c1-3-20(22-25-26-27-30(22)16-34(31,32)18-10-8-17(2)9-11-18)28-12-14-29(15-13-28)23-24-19-6-4-5-7-21(19)33-23/h4-11,20H,3,12-16H2,1-2H3
InChIKeyGYKMEFCRUFUXED-UHFFFAOYSA-N
XLogP3.30
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole (CID 656240) is 2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole is CCC(c1nnnn1CS(=O)(=O)c1ccc(C)cc1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is GYKMEFCRUFUXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S2/c1-3-20(22-25-26-27-30(22)16-34(31,32)18-10-8-17(2)9-11-18)28-12-14-29(15-13-28)23-24-19-6-4-5-7-21(19)33-23/h4-11,20H,3,12-16H2,1-2H3.
What are the key properties of 2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 497.65 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[1-[(4-methylphenyl)sulfonylmethyl]tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 656240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).