(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine

C17H23N3O2S — CID 129333898

IUPAC(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine
SMILESCCn1ccnc1[C@H]1OCC[C@@H]1NCc1ccc([S@](C)=O)cc1
InChIInChI=1S/C17H23N3O2S/c1-3-20-10-9-18-17(20)16-15(8-11-22-16)19-12-13-4-6-14(7-5-13)23(2)21/h4-7,9-10,15-16,19H,3,8,11-12H2,1-2H3/t15-,16-,23-/m0/s1
InChIKeyGJXWXHRFLQWURO-KXNSMUHISA-N
MW333.46 g/mol
LogP2.26
Rot. Bonds6

About (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine

(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine (PubChem CID 129333898) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine
PubChem CID129333898
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine
SMILESCCn1ccnc1[C@H]1OCC[C@@H]1NCc1ccc([S@](C)=O)cc1
InChIInChI=1S/C17H23N3O2S/c1-3-20-10-9-18-17(20)16-15(8-11-22-16)19-12-13-4-6-14(7-5-13)23(2)21/h4-7,9-10,15-16,19H,3,8,11-12H2,1-2H3/t15-,16-,23-/m0/s1
InChIKeyGJXWXHRFLQWURO-KXNSMUHISA-N
XLogP2.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine with MolForge

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Related Compounds

(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(4-methylsulfinylphenyl)methyl]oxolan-3-amine
CID 128976649
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(5-methyl-2-pyridinyl)methyl]oxolan-3-amine
CID 128976336
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]oxolan-3-amine
CID 128967905
[5-[[[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]amino]methyl]furan-2-yl]methanol
CID 128970916
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolan-3-amine
CID 128976628
(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
CID 129342159
5-ethyl-N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]furan-2-carboxamide
CID 128986202
(2S,3S)-N-[(2-bromo-4-fluorophenyl)methyl]-2-(1-ethylimidazol-2-yl)oxolan-3-amine
CID 128976477
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
CID 129336378
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-(imidazo[1,2-a]pyridin-5-ylmethyl)oxan-3-amine
CID 128971761
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-(1,3-thiazol-4-ylmethyl)oxan-3-amine
CID 128993767
N-[(2S,3S)-2-(1-ethylimidazol-2-yl)oxolan-3-yl]-5-methyl-1,2,4-oxadiazole-3-carboxamide
CID 128977398

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine?
The IUPAC name of (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine (CID 129333898) is (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine.
What is the SMILES notation for (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine?
The canonical SMILES for (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine is CCn1ccnc1[C@H]1OCC[C@@H]1NCc1ccc([S@](C)=O)cc1.
What is the InChIKey of (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine?
The InChIKey is GJXWXHRFLQWURO-KXNSMUHISA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-3-20-10-9-18-17(20)16-15(8-11-22-16)19-12-13-4-6-14(7-5-13)23(2)21/h4-7,9-10,15-16,19H,3,8,11-12H2,1-2H3/t15-,16-,23-/m0/s1.
What are the key properties of (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine?
(2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine has a molecular weight of 333.46 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1-ethylimidazol-2-yl)-N-[[4-[(S)-methylsulfinyl]phenyl]methyl]oxolan-3-amine is sourced from PubChem (CID 129333898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).