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

C21H25N7OS — CID 646364

IUPAC2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCC(C)C(c1nnnn1Cc1ccco1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H25N7OS/c1-15(2)19(20-23-24-25-28(20)14-16-6-5-13-29-16)26-9-11-27(12-10-26)21-22-17-7-3-4-8-18(17)30-21/h3-8,13,15,19H,9-12,14H2,1-2H3
InChIKeyLWJYUDLWECOAAM-UHFFFAOYSA-N
MW423.55 g/mol
LogP3.44
Rot. Bonds6

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

2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 646364) has the molecular formula C21H25N7OS and a molecular weight of 423.55 g/mol. Its IUPAC name is 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID646364
Molecular FormulaC21H25N7OS
Molecular Weight423.55 g/mol
Exact Mass423.18
IUPAC Name2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCC(C)C(c1nnnn1Cc1ccco1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H25N7OS/c1-15(2)19(20-23-24-25-28(20)14-16-6-5-13-29-16)26-9-11-27(12-10-26)21-22-17-7-3-4-8-18(17)30-21/h3-8,13,15,19H,9-12,14H2,1-2H3
InChIKeyLWJYUDLWECOAAM-UHFFFAOYSA-N
XLogP3.44
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 53.44
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-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-1,3-benzothiazole (CID 646364) is 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-1,3-benzothiazole is CC(C)C(c1nnnn1Cc1ccco1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is LWJYUDLWECOAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7OS/c1-15(2)19(20-23-24-25-28(20)14-16-6-5-13-29-16)26-9-11-27(12-10-26)21-22-17-7-3-4-8-18(17)30-21/h3-8,13,15,19H,9-12,14H2,1-2H3.
What are the key properties of 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 423.55 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 646364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).