[2-(cyclohexylamino)-2-oxoethyl] 4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoate

C23H25N3O3S — CID 86934624

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoate
SMILESO=C(COC(=O)c1ccc(SCc2cn3ccccc3n2)cc1)NC1CCCCC1
InChIInChI=1S/C23H25N3O3S/c27-22(25-18-6-2-1-3-7-18)15-29-23(28)17-9-11-20(12-10-17)30-16-19-14-26-13-5-4-8-21(26)24-19/h4-5,8-14,18H,1-3,6-7,15-16H2,(H,25,27)
InChIKeyYSRVQXQNSBFEAH-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.23
Rot. Bonds7

About [2-(cyclohexylamino)-2-oxoethyl] 4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoate

[2-(cyclohexylamino)-2-oxoethyl] 4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoate (PubChem CID 86934624) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoate
PubChem CID86934624
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoate
SMILESO=C(COC(=O)c1ccc(SCc2cn3ccccc3n2)cc1)NC1CCCCC1
InChIInChI=1S/C23H25N3O3S/c27-22(25-18-6-2-1-3-7-18)15-29-23(28)17-9-11-20(12-10-17)30-16-19-14-26-13-5-4-8-21(26)24-19/h4-5,8-14,18H,1-3,6-7,15-16H2,(H,25,27)
InChIKeyYSRVQXQNSBFEAH-UHFFFAOYSA-N
XLogP4.23
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoate (CID 86934624) is [2-(cyclohexylamino)-2-oxoethyl] 4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoate is O=C(COC(=O)c1ccc(SCc2cn3ccccc3n2)cc1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoate?
The InChIKey is YSRVQXQNSBFEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c27-22(25-18-6-2-1-3-7-18)15-29-23(28)17-9-11-20(12-10-17)30-16-19-14-26-13-5-4-8-21(26)24-19/h4-5,8-14,18H,1-3,6-7,15-16H2,(H,25,27).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoate?
[2-(cyclohexylamino)-2-oxoethyl] 4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoate has a molecular weight of 423.54 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoate is sourced from PubChem (CID 86934624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).