4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-2-methoxyphenol

C25H31N7O2S — CID 655486

IUPAC4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-2-methoxyphenol
SMILESCCC(C)(C)n1nnnc1C(c1ccc(O)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C25H31N7O2S/c1-5-25(2,3)32-23(27-28-29-32)22(17-10-11-19(33)20(16-17)34-4)30-12-14-31(15-13-30)24-26-18-8-6-7-9-21(18)35-24/h6-11,16,22,33H,5,12-15H2,1-4H3
InChIKeyLLTDQJRCIJWYTM-UHFFFAOYSA-N
MW493.64 g/mol
LogP4.05
Rot. Bonds7

About 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-2-methoxyphenol

4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-2-methoxyphenol (PubChem CID 655486) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-2-methoxyphenol
PubChem CID655486
Molecular FormulaC25H31N7O2S
Molecular Weight493.64 g/mol
Exact Mass493.23
IUPAC Name4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-2-methoxyphenol
SMILESCCC(C)(C)n1nnnc1C(c1ccc(O)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C25H31N7O2S/c1-5-25(2,3)32-23(27-28-29-32)22(17-10-11-19(33)20(16-17)34-4)30-12-14-31(15-13-30)24-26-18-8-6-7-9-21(18)35-24/h6-11,16,22,33H,5,12-15H2,1-4H3
InChIKeyLLTDQJRCIJWYTM-UHFFFAOYSA-N
XLogP4.05
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-2-methoxyphenol with MolForge

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Launch Full Analysis

Related Compounds

2-(1-(4-Piperonyl)piperazinyl)benzothiazole
CID 127902
4-((4-(Benzo[d]thiazol-2-ylamino)piperidin-1-yl)methyl)-2-ethoxyphenol
CID 24740640
4-[(4-Benzothiazol-2-yl-piperazin-1-yl)-(1-tert-butyl-1H-tetrazol-5-yl)-methyl]-2-methoxy-phenol
CID 646829
2-{4-[(1-Benzyl-1H-tetrazol-5-yl)-(4-methoxy-phenyl)-methyl]-piperazin-1-yl}-benzothiazole
CID 648474
2-{4-[(1-tert-Butyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-piperazin-1-yl}-benzothiazole
CID 650775
2-{4-[(1-Benzyl-1H-tetrazol-5-yl)-(2-methoxy-phenyl)-methyl]-piperazin-1-yl}-benzothiazole
CID 6603322
2-{4-[(1-Benzyl-1H-tetrazol-5-yl)-(3,4-dimethoxy-phenyl)-methyl]-piperazin-1-yl}-benzothiazole
CID 9549370
4-((4-(Benzo[d]thiazol-2-ylamino)piperidin-1-yl)methyl)-2-methoxyphenol
CID 24740638
N-(1-(3,4-dimethoxybenzyl)piperidin-4-yl)benzo[d]thiazol-2-amine
CID 24740639
2-(4-{(3,4-Dimethoxy-phenyl)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-piperazin-1-yl)-benzothiazole
CID 646125
2-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-ylmethyl]-piperidin-4-yl}-benzothiazole
CID 651877
2-{4-[(1-tert-Butyl-1H-tetrazol-5-yl)-(4-methoxy-phenyl)-methyl]-piperazin-1-yl}-benzothiazole
CID 654457

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-2-methoxyphenol?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-2-methoxyphenol (CID 655486) is 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-2-methoxyphenol?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-2-methoxyphenol is CCC(C)(C)n1nnnc1C(c1ccc(O)c(OC)c1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-2-methoxyphenol?
The InChIKey is LLTDQJRCIJWYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-5-25(2,3)32-23(27-28-29-32)22(17-10-11-19(33)20(16-17)34-4)30-12-14-31(15-13-30)24-26-18-8-6-7-9-21(18)35-24/h6-11,16,22,33H,5,12-15H2,1-4H3.
What are the key properties of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-2-methoxyphenol?
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-2-methoxyphenol has a molecular weight of 493.64 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-2-methoxyphenol is sourced from PubChem (CID 655486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).