N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine

C16H14N4O3S — CID 133442342

IUPACN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine
SMILESc1ccc(-c2nnc(NCCOc3ccc4c(c3)OCO4)s2)nc1
InChIInChI=1S/C16H14N4O3S/c1-2-6-17-12(3-1)15-19-20-16(24-15)18-7-8-21-11-4-5-13-14(9-11)23-10-22-13/h1-6,9H,7-8,10H2,(H,18,20)
InChIKeyFALAYYMGNAKTIS-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.82
Rot. Bonds6

About N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine (PubChem CID 133442342) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine
PubChem CID133442342
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine
SMILESc1ccc(-c2nnc(NCCOc3ccc4c(c3)OCO4)s2)nc1
InChIInChI=1S/C16H14N4O3S/c1-2-6-17-12(3-1)15-19-20-16(24-15)18-7-8-21-11-4-5-13-14(9-11)23-10-22-13/h1-6,9H,7-8,10H2,(H,18,20)
InChIKeyFALAYYMGNAKTIS-UHFFFAOYSA-N
XLogP2.82
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]quinoxalin-2-amine
CID 60504727
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]quinazolin-4-amine;hydrochloride
CID 24845741
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-nitroaniline
CID 60504910
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 94157484
5-(2-phenylsulfanylethoxy)-1,3-benzodioxole
CID 79404002
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521
3-(1,3-benzodioxol-5-yloxy)-N-[(R)-(3-methoxyphenyl)-pyridin-2-ylmethyl]propan-1-amine
CID 100611469
N-[(3-methylphenyl)methyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine
CID 133468186
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191649
3-(1,3-benzodioxol-5-yl)-N-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethyl]propanamide
CID 110624932
N-[(1-cyclopropylcyclobutyl)methyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine
CID 127863865
5-(1,3-benzodioxol-5-yloxymethyl)-N-ethyl-1,3-thiazol-2-amine
CID 79775055

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine (CID 133442342) is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine is c1ccc(-c2nnc(NCCOc3ccc4c(c3)OCO4)s2)nc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is FALAYYMGNAKTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-2-6-17-12(3-1)15-19-20-16(24-15)18-7-8-21-11-4-5-13-14(9-11)23-10-22-13/h1-6,9H,7-8,10H2,(H,18,20).
What are the key properties of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine?
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 342.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 133442342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).