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

C24H23N7OS — CID 3210068

IUPAC2-[4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1ccc(C(c2nnnn2Cc2ccco2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H23N7OS/c1-2-7-18(8-3-1)22(23-26-27-28-31(23)17-19-9-6-16-32-19)29-12-14-30(15-13-29)24-25-20-10-4-5-11-21(20)33-24/h1-11,16,22H,12-15,17H2
InChIKeyGXZKWAVQVCLEFP-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.84
Rot. Bonds6

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

2-[4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 3210068) has the molecular formula C24H23N7OS and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-[4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID3210068
Molecular FormulaC24H23N7OS
Molecular Weight457.56 g/mol
Exact Mass457.17
IUPAC Name2-[4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole
SMILESc1ccc(C(c2nnnn2Cc2ccco2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H23N7OS/c1-2-7-18(8-3-1)22(23-26-27-28-31(23)17-19-9-6-16-32-19)29-12-14-30(15-13-29)24-25-20-10-4-5-11-21(20)33-24/h1-11,16,22H,12-15,17H2
InChIKeyGXZKWAVQVCLEFP-UHFFFAOYSA-N
XLogP3.84
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole (CID 3210068) is 2-[4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole is c1ccc(C(c2nnnn2Cc2ccco2)N2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is GXZKWAVQVCLEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7OS/c1-2-7-18(8-3-1)22(23-26-27-28-31(23)17-19-9-6-16-32-19)29-12-14-30(15-13-29)24-25-20-10-4-5-11-21(20)33-24/h1-11,16,22H,12-15,17H2.
What are the key properties of 2-[4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 457.56 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 3210068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).