4-[2-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]ethyl]-N-phenylpiperidine-1-carbothioamide

C25H34N6OS — CID 22729728

IUPAC4-[2-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]ethyl]-N-phenylpiperidine-1-carbothioamide
SMILESCCOCc1nc2c(N)nc(C)c(C)c2n1CCC1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C25H34N6OS/c1-4-32-16-21-29-22-23(17(2)18(3)27-24(22)26)31(21)15-12-19-10-13-30(14-11-19)25(33)28-20-8-6-5-7-9-20/h5-9,19H,4,10-16H2,1-3H3,(H2,26,27)(H,28,33)
InChIKeyCLFGNQWYGNAMTP-UHFFFAOYSA-N
MW466.66 g/mol
LogP4.67
Rot. Bonds7

About 4-[2-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]ethyl]-N-phenylpiperidine-1-carbothioamide

4-[2-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]ethyl]-N-phenylpiperidine-1-carbothioamide (PubChem CID 22729728) has the molecular formula C25H34N6OS and a molecular weight of 466.66 g/mol. Its IUPAC name is 4-[2-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]ethyl]-N-phenylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]ethyl]-N-phenylpiperidine-1-carbothioamide
PubChem CID22729728
Molecular FormulaC25H34N6OS
Molecular Weight466.66 g/mol
Exact Mass466.25
IUPAC Name4-[2-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]ethyl]-N-phenylpiperidine-1-carbothioamide
SMILESCCOCc1nc2c(N)nc(C)c(C)c2n1CCC1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C25H34N6OS/c1-4-32-16-21-29-22-23(17(2)18(3)27-24(22)26)31(21)15-12-19-10-13-30(14-11-19)25(33)28-20-8-6-5-7-9-20/h5-9,19H,4,10-16H2,1-3H3,(H2,26,27)(H,28,33)
InChIKeyCLFGNQWYGNAMTP-UHFFFAOYSA-N
XLogP4.67
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.66
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]ethyl]-N-phenylpiperidine-1-carbothioamide?
The IUPAC name of 4-[2-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]ethyl]-N-phenylpiperidine-1-carbothioamide (CID 22729728) is 4-[2-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]ethyl]-N-phenylpiperidine-1-carbothioamide.
What is the SMILES notation for 4-[2-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]ethyl]-N-phenylpiperidine-1-carbothioamide?
The canonical SMILES for 4-[2-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]ethyl]-N-phenylpiperidine-1-carbothioamide is CCOCc1nc2c(N)nc(C)c(C)c2n1CCC1CCN(C(=S)Nc2ccccc2)CC1.
What is the InChIKey of 4-[2-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]ethyl]-N-phenylpiperidine-1-carbothioamide?
The InChIKey is CLFGNQWYGNAMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6OS/c1-4-32-16-21-29-22-23(17(2)18(3)27-24(22)26)31(21)15-12-19-10-13-30(14-11-19)25(33)28-20-8-6-5-7-9-20/h5-9,19H,4,10-16H2,1-3H3,(H2,26,27)(H,28,33).
What are the key properties of 4-[2-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]ethyl]-N-phenylpiperidine-1-carbothioamide?
4-[2-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]ethyl]-N-phenylpiperidine-1-carbothioamide has a molecular weight of 466.66 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-amino-2-(ethoxymethyl)-6,7-dimethylimidazo[4,5-c]pyridin-1-yl]ethyl]-N-phenylpiperidine-1-carbothioamide is sourced from PubChem (CID 22729728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).