2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide

C17H15N3O2S — CID 39127953

IUPAC2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide
SMILESCc1ccn2c(CC(N)=S)c(-c3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C17H15N3O2S/c1-10-4-5-20-12(8-15(18)23)17(19-16(20)6-10)11-2-3-13-14(7-11)22-9-21-13/h2-7H,8-9H2,1H3,(H2,18,23)
InChIKeyLTTZRLVNQWMUFX-UHFFFAOYSA-N
MW325.39 g/mol
LogP2.87
Rot. Bonds3

About 2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide

2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide (PubChem CID 39127953) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide
PubChem CID39127953
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide
SMILESCc1ccn2c(CC(N)=S)c(-c3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C17H15N3O2S/c1-10-4-5-20-12(8-15(18)23)17(19-16(20)6-10)11-2-3-13-14(7-11)22-9-21-13/h2-7H,8-9H2,1H3,(H2,18,23)
InChIKeyLTTZRLVNQWMUFX-UHFFFAOYSA-N
XLogP2.87
TPSA61.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide
CID 39134123
2-(1,3-benzodioxol-5-yl)-7-methyl-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 5206181
2-[2-(1,3-benzodioxol-5-yl)-6-methylimidazo[1,2-a]pyridin-3-yl]ethanamine
CID 39134449
2-(1,3-benzodioxol-5-yl)-6-methylimidazo[1,2-a]pyridin-3-amine
CID 63618611
[4-[3-(1,3-benzodioxol-5-ylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl]-trimethylazanium
CID 123546918
2-(2-naphthalen-2-ylimidazo[1,2-a]pyridin-3-yl)ethanethioamide
CID 39134156
methyl 2-[7-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanimidate
CID 70030368
2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide
CID 39134102
3-(chloromethyl)-2-(4-chlorophenyl)-7-methylimidazo[1,2-a]pyridine
CID 39133020
2-(4-bromophenyl)-3-ethyl-7-methylimidazo[1,2-a]pyridine
CID 100820877
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methylimidazo[1,2-a]pyridin-3-amine
CID 82355851
1-[2-(4-chlorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N,N-dimethylmethanamine;hydrochloride
CID 126467593

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide (CID 39127953) is 2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide is Cc1ccn2c(CC(N)=S)c(-c3ccc4c(c3)OCO4)nc2c1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide?
The InChIKey is LTTZRLVNQWMUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-10-4-5-20-12(8-15(18)23)17(19-16(20)6-10)11-2-3-13-14(7-11)22-9-21-13/h2-7H,8-9H2,1H3,(H2,18,23).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide?
2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide has a molecular weight of 325.39 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide is sourced from PubChem (CID 39127953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).