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

C21H24N6S2 — CID 127039765

IUPAC2-[1-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperidin-4-yl]-1,3-benzothiazole
SMILESCCC(c1nnnn1Cc1cccs1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H24N6S2/c1-2-18(20-23-24-25-27(20)14-16-6-5-13-28-16)26-11-9-15(10-12-26)21-22-17-7-3-4-8-19(17)29-21/h3-8,13,15,18H,2,9-12,14H2,1H3
InChIKeyWOFLUJJYTWNFLL-UHFFFAOYSA-N
MW424.60 g/mol
LogP4.72
Rot. Bonds6

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

2-[1-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperidin-4-yl]-1,3-benzothiazole (PubChem CID 127039765) has the molecular formula C21H24N6S2 and a molecular weight of 424.60 g/mol. Its IUPAC name is 2-[1-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperidin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperidin-4-yl]-1,3-benzothiazole
PubChem CID127039765
Molecular FormulaC21H24N6S2
Molecular Weight424.60 g/mol
Exact Mass424.15
IUPAC Name2-[1-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperidin-4-yl]-1,3-benzothiazole
SMILESCCC(c1nnnn1Cc1cccs1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H24N6S2/c1-2-18(20-23-24-25-27(20)14-16-6-5-13-28-16)26-11-9-15(10-12-26)21-22-17-7-3-4-8-19(17)29-21/h3-8,13,15,18H,2,9-12,14H2,1H3
InChIKeyWOFLUJJYTWNFLL-UHFFFAOYSA-N
XLogP4.72
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperidin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperidin-4-yl]-1,3-benzothiazole (CID 127039765) is 2-[1-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperidin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperidin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperidin-4-yl]-1,3-benzothiazole is CCC(c1nnnn1Cc1cccs1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[1-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperidin-4-yl]-1,3-benzothiazole?
The InChIKey is WOFLUJJYTWNFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6S2/c1-2-18(20-23-24-25-27(20)14-16-6-5-13-28-16)26-11-9-15(10-12-26)21-22-17-7-3-4-8-19(17)29-21/h3-8,13,15,18H,2,9-12,14H2,1H3.
What are the key properties of 2-[1-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperidin-4-yl]-1,3-benzothiazole?
2-[1-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperidin-4-yl]-1,3-benzothiazole has a molecular weight of 424.60 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperidin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 127039765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).