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

C20H22FN7S2 — CID 127042424

IUPAC7-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3cccc(F)c3s2)CC1
InChIInChI=1S/C20H22FN7S2/c1-2-17(19-23-24-25-28(19)13-14-5-4-12-29-14)26-8-10-27(11-9-26)20-22-16-7-3-6-15(21)18(16)30-20/h3-7,12,17H,2,8-11,13H2,1H3
InChIKeySITHPEJPTOZHIX-UHFFFAOYSA-N
MW443.58 g/mol
LogP3.81
Rot. Bonds6

About 7-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole

7-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 127042424) has the molecular formula C20H22FN7S2 and a molecular weight of 443.58 g/mol. Its IUPAC name is 7-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name7-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID127042424
Molecular FormulaC20H22FN7S2
Molecular Weight443.58 g/mol
Exact Mass443.14
IUPAC Name7-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3cccc(F)c3s2)CC1
InChIInChI=1S/C20H22FN7S2/c1-2-17(19-23-24-25-28(19)13-14-5-4-12-29-14)26-8-10-27(11-9-26)20-22-16-7-3-6-15(21)18(16)30-20/h3-7,12,17H,2,8-11,13H2,1H3
InChIKeySITHPEJPTOZHIX-UHFFFAOYSA-N
XLogP3.81
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 7-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole (CID 127042424) is 7-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 7-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 7-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole is CCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3cccc(F)c3s2)CC1.
What is the InChIKey of 7-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is SITHPEJPTOZHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7S2/c1-2-17(19-23-24-25-28(19)13-14-5-4-12-29-14)26-8-10-27(11-9-26)20-22-16-7-3-6-15(21)18(16)30-20/h3-7,12,17H,2,8-11,13H2,1H3.
What are the key properties of 7-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole?
7-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 443.58 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 127042424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).