4-[[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol

C23H24N6O3S — CID 57394614

IUPAC4-[[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol
SMILESOc1ccc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)cc1
InChIInChI=1S/C23H24N6O3S/c30-19-5-2-17(3-6-19)14-28(23-26-22(27-33-23)29-11-9-25-15-29)10-1-8-24-13-18-4-7-20-21(12-18)32-16-31-20/h2-7,9,11-12,15,24,30H,1,8,10,13-14,16H2
InChIKeyRVMISEPCRDAPNU-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.34
Rot. Bonds10

About 4-[[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol

4-[[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol (PubChem CID 57394614) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is 4-[[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-[[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol
PubChem CID57394614
Molecular FormulaC23H24N6O3S
Molecular Weight464.55 g/mol
Exact Mass464.16
IUPAC Name4-[[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol
SMILESOc1ccc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)cc1
InChIInChI=1S/C23H24N6O3S/c30-19-5-2-17(3-6-19)14-28(23-26-22(27-33-23)29-11-9-25-15-29)10-1-8-24-13-18-4-7-20-21(12-18)32-16-31-20/h2-7,9,11-12,15,24,30H,1,8,10,13-14,16H2
InChIKeyRVMISEPCRDAPNU-UHFFFAOYSA-N
XLogP3.34
TPSA97.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Kd7040
CID 11646432
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(1,3-thiazol-2-ylmethyl)propane-1,3-diamine
CID 11496223
2-[{3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-propyl}-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-amino]-n,n-dimethyl-acetamide
CID 11532340
Ethyl 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]acetate
CID 11532357
N'-(2,3-dihydro-benzo[1,4]dioxin-6-ylmethyl)-N-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-N-methyl-propane-1,3-diamine
CID 11538267
2-[{3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-propyl}-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-amino]-acetamide
CID 11546144
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 11561546
2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N-methylacetamide
CID 11590027
N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 11624646
[{3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-propyl}-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-amino]-acetonitrile
CID 11625423
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine
CID 11639946
N-(1,3-benzodioxol-5-ylmethyl)-N'-cyclopropyl-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propane-1,3-diamine
CID 11654166

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol?
The IUPAC name of 4-[[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol (CID 57394614) is 4-[[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol.
What is the SMILES notation for 4-[[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol?
The canonical SMILES for 4-[[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol is Oc1ccc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)cc1.
What is the InChIKey of 4-[[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol?
The InChIKey is RVMISEPCRDAPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S/c30-19-5-2-17(3-6-19)14-28(23-26-22(27-33-23)29-11-9-25-15-29)10-1-8-24-13-18-4-7-20-21(12-18)32-16-31-20/h2-7,9,11-12,15,24,30H,1,8,10,13-14,16H2.
What are the key properties of 4-[[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol?
4-[[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol has a molecular weight of 464.55 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]methyl]phenol is sourced from PubChem (CID 57394614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).