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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Related Compounds

2-[4-[2-(azepan-1-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 11451021
2-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
CID 91111020
3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 67302558
1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
CID 11190909
[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 151591767
2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole
CID 141110870
tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
CID 59989100
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one
CID 175095384
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 69147289
4-[4-(1,3-benzothiazol-2-yloxy)phenyl]-N-methylbutan-2-amine
CID 154645733
2-[4-[2-(4-benzylpiperidin-1-yl)ethoxy]phenoxy]-1,3-benzothiazole
CID 67303541

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).