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

C24H29N7OS — CID 654457

IUPAC2-[4-[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H29N7OS/c1-24(2,3)31-22(26-27-28-31)21(17-9-11-18(32-4)12-10-17)29-13-15-30(16-14-29)23-25-19-7-5-6-8-20(19)33-23/h5-12,21H,13-16H2,1-4H3
InChIKeyVGVXXSYVNWDTIJ-UHFFFAOYSA-N
MW463.61 g/mol
LogP3.96
Rot. Bonds5

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

2-[4-[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 654457) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID654457
Molecular FormulaC24H29N7OS
Molecular Weight463.61 g/mol
Exact Mass463.22
IUPAC Name2-[4-[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C24H29N7OS/c1-24(2,3)31-22(26-27-28-31)21(17-9-11-18(32-4)12-10-17)29-13-15-30(16-14-29)23-25-19-7-5-6-8-20(19)33-23/h5-12,21H,13-16H2,1-4H3
InChIKeyVGVXXSYVNWDTIJ-UHFFFAOYSA-N
XLogP3.96
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (CID 654457) is 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is VGVXXSYVNWDTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-24(2,3)31-22(26-27-28-31)21(17-9-11-18(32-4)12-10-17)29-13-15-30(16-14-29)23-25-19-7-5-6-8-20(19)33-23/h5-12,21H,13-16H2,1-4H3.
What are the key properties of 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 463.61 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-tert-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 654457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).