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

C25H31N7S — CID 3201827

IUPAC2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C25H31N7S/c1-5-25(3,4)32-23(27-28-29-32)22(19-12-10-18(2)11-13-19)30-14-16-31(17-15-30)24-26-20-8-6-7-9-21(20)33-24/h6-13,22H,5,14-17H2,1-4H3
InChIKeyRYXVHWHEQIIQNP-UHFFFAOYSA-N
MW461.64 g/mol
LogP4.65
Rot. Bonds6

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

2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (PubChem CID 3201827) has the molecular formula C25H31N7S and a molecular weight of 461.64 g/mol. Its IUPAC name is 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
PubChem CID3201827
Molecular FormulaC25H31N7S
Molecular Weight461.64 g/mol
Exact Mass461.24
IUPAC Name2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
SMILESCCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C25H31N7S/c1-5-25(3,4)32-23(27-28-29-32)22(19-12-10-18(2)11-13-19)30-14-16-31(17-15-30)24-26-20-8-6-7-9-21(20)33-24/h6-13,22H,5,14-17H2,1-4H3
InChIKeyRYXVHWHEQIIQNP-UHFFFAOYSA-N
XLogP4.65
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The IUPAC name of 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole (CID 3201827) is 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is CCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
The InChIKey is RYXVHWHEQIIQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7S/c1-5-25(3,4)32-23(27-28-29-32)22(19-12-10-18(2)11-13-19)30-14-16-31(17-15-30)24-26-20-8-6-7-9-21(20)33-24/h6-13,22H,5,14-17H2,1-4H3.
What are the key properties of 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole?
2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole has a molecular weight of 461.64 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazin-1-yl]-1,3-benzothiazole is sourced from PubChem (CID 3201827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).