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

C25H31N7O2S — CID 650775

IUPAC2-[4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1OC
InChIInChI=1S/C25H31N7O2S/c1-25(2,3)32-23(27-28-29-32)22(17-10-11-19(33-4)20(16-17)34-5)30-12-14-31(15-13-30)24-26-18-8-6-7-9-21(18)35-24/h6-11,16,22H,12-15H2,1-5H3
InChIKeyVSXWMIVGZGWKES-UHFFFAOYSA-N
MW493.64 g/mol
LogP3.97
Rot. Bonds6

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

2-[4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 650775) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is 2-[4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID650775
Molecular FormulaC25H31N7O2S
Molecular Weight493.64 g/mol
Exact Mass493.23
IUPAC Name2-[4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCOc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1OC
InChIInChI=1S/C25H31N7O2S/c1-25(2,3)32-23(27-28-29-32)22(17-10-11-19(33-4)20(16-17)34-5)30-12-14-31(15-13-30)24-26-18-8-6-7-9-21(18)35-24/h6-11,16,22H,12-15H2,1-5H3
InChIKeyVSXWMIVGZGWKES-UHFFFAOYSA-N
XLogP3.97
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (CID 650775) is 2-[4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is COc1ccc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)cc1OC.
What is the InChIKey of 2-[4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is VSXWMIVGZGWKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-25(2,3)32-23(27-28-29-32)22(17-10-11-19(33-4)20(16-17)34-5)30-12-14-31(15-13-30)24-26-18-8-6-7-9-21(18)35-24/h6-11,16,22H,12-15H2,1-5H3.
What are the key properties of 2-[4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 493.64 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-tert-butyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 650775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).