6-phenyl-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole

C26H27N7S2 — CID 127042418

IUPAC6-phenyl-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(-c4ccccc4)cc3s2)CC1
InChIInChI=1S/C26H27N7S2/c1-2-23(25-28-29-30-33(25)18-21-9-6-16-34-21)31-12-14-32(15-13-31)26-27-22-11-10-20(17-24(22)35-26)19-7-4-3-5-8-19/h3-11,16-17,23H,2,12-15,18H2,1H3
InChIKeyLFIRWISPECNLPP-UHFFFAOYSA-N
MW501.69 g/mol
LogP5.33
Rot. Bonds7

About 6-phenyl-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole

6-phenyl-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 127042418) has the molecular formula C26H27N7S2 and a molecular weight of 501.69 g/mol. Its IUPAC name is 6-phenyl-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-phenyl-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID127042418
Molecular FormulaC26H27N7S2
Molecular Weight501.69 g/mol
Exact Mass501.18
IUPAC Name6-phenyl-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(-c4ccccc4)cc3s2)CC1
InChIInChI=1S/C26H27N7S2/c1-2-23(25-28-29-30-33(25)18-21-9-6-16-34-21)31-12-14-32(15-13-31)26-27-22-11-10-20(17-24(22)35-26)19-7-4-3-5-8-19/h3-11,16-17,23H,2,12-15,18H2,1H3
InChIKeyLFIRWISPECNLPP-UHFFFAOYSA-N
XLogP5.33
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.69
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 6-phenyl-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole (CID 127042418) is 6-phenyl-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-phenyl-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 6-phenyl-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole is CCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccc(-c4ccccc4)cc3s2)CC1.
What is the InChIKey of 6-phenyl-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is LFIRWISPECNLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7S2/c1-2-23(25-28-29-30-33(25)18-21-9-6-16-34-21)31-12-14-32(15-13-31)26-27-22-11-10-20(17-24(22)35-26)19-7-4-3-5-8-19/h3-11,16-17,23H,2,12-15,18H2,1H3.
What are the key properties of 6-phenyl-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
6-phenyl-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 501.69 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 127042418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).