N-(1,3-benzodioxol-5-ylmethyl)-5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine

C18H15N5O3S — CID 58285698

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCOc1ccc(-c2cnc3sc(NCc4ccc5c(c4)OCO5)nn23)cn1
InChIInChI=1S/C18H15N5O3S/c1-24-16-5-3-12(8-19-16)13-9-21-18-23(13)22-17(27-18)20-7-11-2-4-14-15(6-11)26-10-25-14/h2-6,8-9H,7,10H2,1H3,(H,20,22)
InChIKeyFGYDGALHSDGEJP-UHFFFAOYSA-N
MW381.42 g/mol
LogP3.20
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine

N-(1,3-benzodioxol-5-ylmethyl)-5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine (PubChem CID 58285698) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
PubChem CID58285698
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCOc1ccc(-c2cnc3sc(NCc4ccc5c(c4)OCO5)nn23)cn1
InChIInChI=1S/C18H15N5O3S/c1-24-16-5-3-12(8-19-16)13-9-21-18-23(13)22-17(27-18)20-7-11-2-4-14-15(6-11)26-10-25-14/h2-6,8-9H,7,10H2,1H3,(H,20,22)
InChIKeyFGYDGALHSDGEJP-UHFFFAOYSA-N
XLogP3.20
TPSA82.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine (CID 58285698) is N-(1,3-benzodioxol-5-ylmethyl)-5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine is COc1ccc(-c2cnc3sc(NCc4ccc5c(c4)OCO5)nn23)cn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The InChIKey is FGYDGALHSDGEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-24-16-5-3-12(8-19-16)13-9-21-18-23(13)22-17(27-18)20-7-11-2-4-14-15(6-11)26-10-25-14/h2-6,8-9H,7,10H2,1H3,(H,20,22).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
N-(1,3-benzodioxol-5-ylmethyl)-5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine has a molecular weight of 381.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(6-methoxy-3-pyridinyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine is sourced from PubChem (CID 58285698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).