2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole

C22H26N4OS — CID 141110870

IUPAC2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole
SMILESc1ccc2sc(Oc3ccc(CCN4CCC5(CC4)CNCN5)cc3)nc2c1
InChIInChI=1S/C22H26N4OS/c1-2-4-20-19(3-1)25-21(28-20)27-18-7-5-17(6-8-18)9-12-26-13-10-22(11-14-26)15-23-16-24-22/h1-8,23-24H,9-16H2
InChIKeyGULHAAROUGXPMX-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.62
Rot. Bonds5

About 2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole

2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole (PubChem CID 141110870) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole
PubChem CID141110870
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole
SMILESc1ccc2sc(Oc3ccc(CCN4CCC5(CC4)CNCN5)cc3)nc2c1
InChIInChI=1S/C22H26N4OS/c1-2-4-20-19(3-1)25-21(28-20)27-18-7-5-17(6-8-18)9-12-26-13-10-22(11-14-26)15-23-16-24-22/h1-8,23-24H,9-16H2
InChIKeyGULHAAROUGXPMX-UHFFFAOYSA-N
XLogP3.62
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
1-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
CID 11190909
3-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 67302558
1-[2-[4-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperazin-1-yl]acetyl]pyrrolidin-2-one
CID 175095384
2-[4-[2-[3-(2-methyltetrazol-5-yl)piperidin-1-yl]ethyl]phenoxy]-1,3-benzothiazole
CID 59989110
[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 151591767
tert-butyl N-[1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]piperidin-4-yl]carbamate
CID 59989100
1-[2-[4-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-N-propylcyclopropan-1-amine
CID 69261713
1-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]piperidin-4-amine
CID 11279222
2-[4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]phenoxy]-1,3-benzothiazole
CID 91258771
1-[2-[4-(1,3-benzothiazol-2-yloxy)phenoxy]ethyl]-4-(4-bromophenyl)piperidin-4-ol
CID 11168454

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole?
The IUPAC name of 2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole (CID 141110870) is 2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole?
The canonical SMILES for 2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole is c1ccc2sc(Oc3ccc(CCN4CCC5(CC4)CNCN5)cc3)nc2c1.
What is the InChIKey of 2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole?
The InChIKey is GULHAAROUGXPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-2-4-20-19(3-1)25-21(28-20)27-18-7-5-17(6-8-18)9-12-26-13-10-22(11-14-26)15-23-16-24-22/h1-8,23-24H,9-16H2.
What are the key properties of 2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole?
2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole has a molecular weight of 394.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]phenoxy]-1,3-benzothiazole is sourced from PubChem (CID 141110870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).