2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole

C22H24N6OS — CID 59989110

IUPAC2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
SMILESCn1nnc(C2CCCN(CCc3ccc(Oc4nc5ccccc5s4)cc3)C2)n1
InChIInChI=1S/C22H24N6OS/c1-27-25-21(24-26-27)17-5-4-13-28(15-17)14-12-16-8-10-18(11-9-16)29-22-23-19-6-2-3-7-20(19)30-22/h2-3,6-11,17H,4-5,12-15H2,1H3
InChIKeyBMDLTLVOAXDYMA-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.03
Rot. Bonds6

About 2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole

2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole (PubChem CID 59989110) has the molecular formula C22H24N6OS and a molecular weight of 420.54 g/mol. Its IUPAC name is 2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
PubChem CID59989110
Molecular FormulaC22H24N6OS
Molecular Weight420.54 g/mol
Exact Mass420.17
IUPAC Name2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
SMILESCn1nnc(C2CCCN(CCc3ccc(Oc4nc5ccccc5s4)cc3)C2)n1
InChIInChI=1S/C22H24N6OS/c1-27-25-21(24-26-27)17-5-4-13-28(15-17)14-12-16-8-10-18(11-9-16)29-22-23-19-6-2-3-7-20(19)30-22/h2-3,6-11,17H,4-5,12-15H2,1H3
InChIKeyBMDLTLVOAXDYMA-UHFFFAOYSA-N
XLogP4.03
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole (CID 59989110) is 2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole is Cn1nnc(C2CCCN(CCc3ccc(Oc4nc5ccccc5s4)cc3)C2)n1.
What is the InChIKey of 2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole?
The InChIKey is BMDLTLVOAXDYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6OS/c1-27-25-21(24-26-27)17-5-4-13-28(15-17)14-12-16-8-10-18(11-9-16)29-22-23-19-6-2-3-7-20(19)30-22/h2-3,6-11,17H,4-5,12-15H2,1H3.
What are the key properties of 2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole?
2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole has a molecular weight of 420.54 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 59989110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).