3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide

C15H22N2O2S — CID 97336637

IUPAC3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide
SMILESCCS[C@H]1CC[C@]1(O)CNC(=O)c1ccncc1CC
InChIInChI=1S/C15H22N2O2S/c1-3-11-9-16-8-6-12(11)14(18)17-10-15(19)7-5-13(15)20-4-2/h6,8-9,13,19H,3-5,7,10H2,1-2H3,(H,17,18)/t13-,15-/m0/s1
InChIKeyJCZUVXAKMDLBEA-ZFWWWQNUSA-N
MW294.42 g/mol
LogP2.02
Rot. Bonds6

About 3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide

3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide (PubChem CID 97336637) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide
PubChem CID97336637
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide
SMILESCCS[C@H]1CC[C@]1(O)CNC(=O)c1ccncc1CC
InChIInChI=1S/C15H22N2O2S/c1-3-11-9-16-8-6-12(11)14(18)17-10-15(19)7-5-13(15)20-4-2/h6,8-9,13,19H,3-5,7,10H2,1-2H3,(H,17,18)/t13-,15-/m0/s1
InChIKeyJCZUVXAKMDLBEA-ZFWWWQNUSA-N
XLogP2.02
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide (CID 97336637) is 3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide is CCS[C@H]1CC[C@]1(O)CNC(=O)c1ccncc1CC.
What is the InChIKey of 3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide?
The InChIKey is JCZUVXAKMDLBEA-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-3-11-9-16-8-6-12(11)14(18)17-10-15(19)7-5-13(15)20-4-2/h6,8-9,13,19H,3-5,7,10H2,1-2H3,(H,17,18)/t13-,15-/m0/s1.
What are the key properties of 3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide?
3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide has a molecular weight of 294.42 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[(1S,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 97336637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).