[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylamino]-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol

C26H31N5OS — CID 167163335

IUPAC[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylamino]-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol
SMILESCc1cccc(-c2cn3c(n2)sc2cc(C(O)NCCCN4CC5CC4CN5C)ccc23)c1
InChIInChI=1S/C26H31N5OS/c1-17-5-3-6-18(11-17)22-16-31-23-8-7-19(12-24(23)33-26(31)28-22)25(32)27-9-4-10-30-15-20-13-21(30)14-29(20)2/h3,5-8,11-12,16,20-21,25,27,32H,4,9-10,13-15H2,1-2H3
InChIKeyFSNYWXLMTZSBTR-UHFFFAOYSA-N
MW461.64 g/mol
LogP3.88
Rot. Bonds7

About [3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylamino]-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol

[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylamino]-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol (PubChem CID 167163335) has the molecular formula C26H31N5OS and a molecular weight of 461.64 g/mol. Its IUPAC name is [3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylamino]-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol.

Molecular Properties

Compound Name[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylamino]-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol
PubChem CID167163335
Molecular FormulaC26H31N5OS
Molecular Weight461.64 g/mol
Exact Mass461.22
IUPAC Name[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylamino]-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol
SMILESCc1cccc(-c2cn3c(n2)sc2cc(C(O)NCCCN4CC5CC4CN5C)ccc23)c1
InChIInChI=1S/C26H31N5OS/c1-17-5-3-6-18(11-17)22-16-31-23-8-7-19(12-24(23)33-26(31)28-22)25(32)27-9-4-10-30-15-20-13-21(30)14-29(20)2/h3,5-8,11-12,16,20-21,25,27,32H,4,9-10,13-15H2,1-2H3
InChIKeyFSNYWXLMTZSBTR-UHFFFAOYSA-N
XLogP3.88
TPSA56.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylamino]-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol?
The IUPAC name of [3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylamino]-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol (CID 167163335) is [3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylamino]-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol.
What is the SMILES notation for [3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylamino]-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol?
The canonical SMILES for [3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylamino]-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol is Cc1cccc(-c2cn3c(n2)sc2cc(C(O)NCCCN4CC5CC4CN5C)ccc23)c1.
What is the InChIKey of [3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylamino]-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol?
The InChIKey is FSNYWXLMTZSBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5OS/c1-17-5-3-6-18(11-17)22-16-31-23-8-7-19(12-24(23)33-26(31)28-22)25(32)27-9-4-10-30-15-20-13-21(30)14-29(20)2/h3,5-8,11-12,16,20-21,25,27,32H,4,9-10,13-15H2,1-2H3.
What are the key properties of [3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylamino]-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol?
[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylamino]-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol has a molecular weight of 461.64 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylamino]-[2-(3-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol is sourced from PubChem (CID 167163335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).