2-[[2-(1-methylpiperidin-4-yl)oxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methyl]-1,3-benzothiazole

C25H29N5O2S — CID 118862498

IUPAC2-[[2-(1-methylpiperidin-4-yl)oxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methyl]-1,3-benzothiazole
SMILESCN1CCC(Oc2c(Cc3nc4ccccc4s3)cccc2OCCCn2cncn2)CC1
InChIInChI=1S/C25H29N5O2S/c1-29-13-10-20(11-14-29)32-25-19(16-24-28-21-7-2-3-9-23(21)33-24)6-4-8-22(25)31-15-5-12-30-18-26-17-27-30/h2-4,6-9,17-18,20H,5,10-16H2,1H3
InChIKeyREVDXOUBWYEZKI-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.42
Rot. Bonds9

About 2-[[2-(1-methylpiperidin-4-yl)oxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methyl]-1,3-benzothiazole

2-[[2-(1-methylpiperidin-4-yl)oxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methyl]-1,3-benzothiazole (PubChem CID 118862498) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 2-[[2-(1-methylpiperidin-4-yl)oxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[2-(1-methylpiperidin-4-yl)oxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methyl]-1,3-benzothiazole
PubChem CID118862498
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name2-[[2-(1-methylpiperidin-4-yl)oxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methyl]-1,3-benzothiazole
SMILESCN1CCC(Oc2c(Cc3nc4ccccc4s3)cccc2OCCCn2cncn2)CC1
InChIInChI=1S/C25H29N5O2S/c1-29-13-10-20(11-14-29)32-25-19(16-24-28-21-7-2-3-9-23(21)33-24)6-4-8-22(25)31-15-5-12-30-18-26-17-27-30/h2-4,6-9,17-18,20H,5,10-16H2,1H3
InChIKeyREVDXOUBWYEZKI-UHFFFAOYSA-N
XLogP4.42
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
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CID 95978871
3-(1,3-benzothiazol-2-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 122560454
N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine
CID 79825698
[3-methoxy-2-(1-methylazepan-4-yl)oxyphenyl]methanamine
CID 117052051
[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methanol
CID 66835897
1-[(2R)-2-(naphthalen-1-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 95283925
2-[(4-chloropyrimidin-5-yl)methyl]-1,3-benzothiazole
CID 105371357
1-methyl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperidine
CID 143132022
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 63249392
3-(1,3-benzothiazol-2-yl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]prop-2-enamide
CID 76865936
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-amine
CID 7169817

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-methylpiperidin-4-yl)oxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methyl]-1,3-benzothiazole?
The IUPAC name of 2-[[2-(1-methylpiperidin-4-yl)oxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methyl]-1,3-benzothiazole (CID 118862498) is 2-[[2-(1-methylpiperidin-4-yl)oxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[[2-(1-methylpiperidin-4-yl)oxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methyl]-1,3-benzothiazole?
The canonical SMILES for 2-[[2-(1-methylpiperidin-4-yl)oxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methyl]-1,3-benzothiazole is CN1CCC(Oc2c(Cc3nc4ccccc4s3)cccc2OCCCn2cncn2)CC1.
What is the InChIKey of 2-[[2-(1-methylpiperidin-4-yl)oxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methyl]-1,3-benzothiazole?
The InChIKey is REVDXOUBWYEZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-29-13-10-20(11-14-29)32-25-19(16-24-28-21-7-2-3-9-23(21)33-24)6-4-8-22(25)31-15-5-12-30-18-26-17-27-30/h2-4,6-9,17-18,20H,5,10-16H2,1H3.
What are the key properties of 2-[[2-(1-methylpiperidin-4-yl)oxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methyl]-1,3-benzothiazole?
2-[[2-(1-methylpiperidin-4-yl)oxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methyl]-1,3-benzothiazole has a molecular weight of 463.61 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-methylpiperidin-4-yl)oxy-3-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]methyl]-1,3-benzothiazole is sourced from PubChem (CID 118862498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).