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

C19H21N7S2 — CID 127041730

IUPAC2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H21N7S2/c1-14(18-21-22-23-26(18)13-15-5-4-12-27-15)24-8-10-25(11-9-24)19-20-16-6-2-3-7-17(16)28-19/h2-7,12,14H,8-11,13H2,1H3
InChIKeyWDJILJGVLYLZKR-UHFFFAOYSA-N
MW411.56 g/mol
LogP3.28
Rot. Bonds5

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

2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 127041730) has the molecular formula C19H21N7S2 and a molecular weight of 411.56 g/mol. Its IUPAC name is 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID127041730
Molecular FormulaC19H21N7S2
Molecular Weight411.56 g/mol
Exact Mass411.13
IUPAC Name2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H21N7S2/c1-14(18-21-22-23-26(18)13-15-5-4-12-27-15)24-8-10-25(11-9-24)19-20-16-6-2-3-7-17(16)28-19/h2-7,12,14H,8-11,13H2,1H3
InChIKeyWDJILJGVLYLZKR-UHFFFAOYSA-N
XLogP3.28
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole (CID 127041730) is 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole is CC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is WDJILJGVLYLZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7S2/c1-14(18-21-22-23-26(18)13-15-5-4-12-27-15)24-8-10-25(11-9-24)19-20-16-6-2-3-7-17(16)28-19/h2-7,12,14H,8-11,13H2,1H3.
What are the key properties of 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 411.56 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]ethyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 127041730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).