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

C24H29N7O2S — CID 646829

IUPAC4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-2-methoxyphenol
SMILESCOc1cc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)ccc1O
InChIInChI=1S/C24H29N7O2S/c1-24(2,3)31-22(26-27-28-31)21(16-9-10-18(32)19(15-16)33-4)29-11-13-30(14-12-29)23-25-17-7-5-6-8-20(17)34-23/h5-10,15,21,32H,11-14H2,1-4H3
InChIKeyYXRSVQGMZRIIJG-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.66
Rot. Bonds5

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

4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-2-methoxyphenol (PubChem CID 646829) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-2-methoxyphenol
PubChem CID646829
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC Name4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-2-methoxyphenol
SMILESCOc1cc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)ccc1O
InChIInChI=1S/C24H29N7O2S/c1-24(2,3)31-22(26-27-28-31)21(16-9-10-18(32)19(15-16)33-4)29-11-13-30(14-12-29)23-25-17-7-5-6-8-20(17)34-23/h5-10,15,21,32H,11-14H2,1-4H3
InChIKeyYXRSVQGMZRIIJG-UHFFFAOYSA-N
XLogP3.66
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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
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
4-[[4-(1,3-Benzothiazol-2-yl)-1-piperazinyl]-[1-(2-methylbutan-2-yl)-5-tetrazolyl]methyl]-2-methoxyphenol
CID 655486
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-tert-butyltetrazol-5-yl)methyl]-2-methoxyphenol?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-2-methoxyphenol (CID 646829) is 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-2-methoxyphenol?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-2-methoxyphenol is COc1cc(C(c2nnnn2C(C)(C)C)N2CCN(c3nc4ccccc4s3)CC2)ccc1O.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-2-methoxyphenol?
The InChIKey is YXRSVQGMZRIIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-24(2,3)31-22(26-27-28-31)21(16-9-10-18(32)19(15-16)33-4)29-11-13-30(14-12-29)23-25-17-7-5-6-8-20(17)34-23/h5-10,15,21,32H,11-14H2,1-4H3.
What are the key properties of 4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-2-methoxyphenol?
4-[[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-2-methoxyphenol has a molecular weight of 479.61 g/mol, XLogP of 3.66, 5 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-tert-butyltetrazol-5-yl)methyl]-2-methoxyphenol is sourced from PubChem (CID 646829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).