N-[[(2R,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide

C18H28N4O4S — CID 136584049

IUPACN-[[(2R,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
SMILESCCn1ccnc1[C@@H]1OCC[C@H]1CNC(=O)CSCC(=O)N1CCOCC1
InChIInChI=1S/C18H28N4O4S/c1-2-21-5-4-19-18(21)17-14(3-8-26-17)11-20-15(23)12-27-13-16(24)22-6-9-25-10-7-22/h4-5,14,17H,2-3,6-13H2,1H3,(H,20,23)/t14-,17+/m0/s1
InChIKeyZEQXVVUWBROEKG-WMLDXEAASA-N
MW396.51 g/mol
LogP0.69
Rot. Bonds8

About N-[[(2R,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide

N-[[(2R,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide (PubChem CID 136584049) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[[(2R,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[[(2R,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
PubChem CID136584049
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC NameN-[[(2R,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
SMILESCCn1ccnc1[C@@H]1OCC[C@H]1CNC(=O)CSCC(=O)N1CCOCC1
InChIInChI=1S/C18H28N4O4S/c1-2-21-5-4-19-18(21)17-14(3-8-26-17)11-20-15(23)12-27-13-16(24)22-6-9-25-10-7-22/h4-5,14,17H,2-3,6-13H2,1H3,(H,20,23)/t14-,17+/m0/s1
InChIKeyZEQXVVUWBROEKG-WMLDXEAASA-N
XLogP0.69
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The IUPAC name of N-[[(2R,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide (CID 136584049) is N-[[(2R,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide.
What is the SMILES notation for N-[[(2R,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The canonical SMILES for N-[[(2R,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide is CCn1ccnc1[C@@H]1OCC[C@H]1CNC(=O)CSCC(=O)N1CCOCC1.
What is the InChIKey of N-[[(2R,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
The InChIKey is ZEQXVVUWBROEKG-WMLDXEAASA-N. The full InChI is InChI=1S/C18H28N4O4S/c1-2-21-5-4-19-18(21)17-14(3-8-26-17)11-20-15(23)12-27-13-16(24)22-6-9-25-10-7-22/h4-5,14,17H,2-3,6-13H2,1H3,(H,20,23)/t14-,17+/m0/s1.
What are the key properties of N-[[(2R,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide?
N-[[(2R,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide has a molecular weight of 396.51 g/mol, XLogP of 0.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]methyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide is sourced from PubChem (CID 136584049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).