2-[4-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

C27H27N7OS — CID 648474

IUPAC2-[4-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C27H27N7OS/c1-35-22-13-11-21(12-14-22)25(26-29-30-31-34(26)19-20-7-3-2-4-8-20)32-15-17-33(18-16-32)27-28-23-9-5-6-10-24(23)36-27/h2-14,25H,15-19H2,1H3
InChIKeyVCBQAQSPLQFBHJ-UHFFFAOYSA-N
MW497.63 g/mol
LogP4.25
Rot. Bonds7

About 2-[4-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole

2-[4-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 648474) has the molecular formula C27H27N7OS and a molecular weight of 497.63 g/mol. Its IUPAC name is 2-[4-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID648474
Molecular FormulaC27H27N7OS
Molecular Weight497.63 g/mol
Exact Mass497.20
IUPAC Name2-[4-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C27H27N7OS/c1-35-22-13-11-21(12-14-22)25(26-29-30-31-34(26)19-20-7-3-2-4-8-20)32-15-17-33(18-16-32)27-28-23-9-5-6-10-24(23)36-27/h2-14,25H,15-19H2,1H3
InChIKeyVCBQAQSPLQFBHJ-UHFFFAOYSA-N
XLogP4.25
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (CID 648474) is 2-[4-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is COc1ccc(C(c2nnnn2Cc2ccccc2)N2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is VCBQAQSPLQFBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7OS/c1-35-22-13-11-21(12-14-22)25(26-29-30-31-34(26)19-20-7-3-2-4-8-20)32-15-17-33(18-16-32)27-28-23-9-5-6-10-24(23)36-27/h2-14,25H,15-19H2,1H3.
What are the key properties of 2-[4-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 497.63 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-benzyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 648474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).