trans-(1S,2S)-2-ethoxy-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide

C18H24N2O3S — CID 124628513

IUPACtrans-(1S,2S)-2-ethoxy-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide
SMILESCCO[C@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)N2CCSCC2)c1C
InChIInChI=1S/C18H24N2O3S/c1-3-23-16-11-14(16)17(21)19-15-6-4-5-13(12(15)2)18(22)20-7-9-24-10-8-20/h4-6,14,16H,3,7-11H2,1-2H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyCGCAHYRPUGGRLM-HOCLYGCPSA-N
MW348.47 g/mol
LogP2.55
Rot. Bonds5

About trans-(1S,2S)-2-ethoxy-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-ethoxy-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 124628513) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is trans-(1S,2S)-2-ethoxy-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-ethoxy-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide
PubChem CID124628513
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Nametrans-(1S,2S)-2-ethoxy-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide
SMILESCCO[C@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)N2CCSCC2)c1C
InChIInChI=1S/C18H24N2O3S/c1-3-23-16-11-14(16)17(21)19-15-6-4-5-13(12(15)2)18(22)20-7-9-24-10-8-20/h4-6,14,16H,3,7-11H2,1-2H3,(H,19,21)/t14-,16-/m0/s1
InChIKeyCGCAHYRPUGGRLM-HOCLYGCPSA-N
XLogP2.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]bicyclo[1.1.0]butane-1-carboxamide
CID 166427451
3-amino-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]propanamide;hydrochloride
CID 119310619
2-methyl-3-(methylamino)-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]propanamide;hydrochloride
CID 119761388
N-(2-aminoethyl)-2-[(2-ethoxycyclopropanecarbonyl)amino]benzamide;hydrochloride
CID 120604335
3-amino-2-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-3-phenylpropanamide
CID 119761379
(3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone
CID 28786513
(3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone
CID 71918877
3-[[2-(3-ethoxycyclobutyl)acetyl]amino]-2-methylbenzoic acid
CID 103161884
[2-(propylamino)phenyl]-thiomorpholin-4-ylmethanone
CID 62165925
4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile
CID 60609648
(3R)-3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 99790592
3-methyl-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]-1-oxo-4H-isochromene-3-carboxamide
CID 102555612

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-ethoxy-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-ethoxy-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide (CID 124628513) is trans-(1S,2S)-2-ethoxy-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-ethoxy-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-ethoxy-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide is CCO[C@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)N2CCSCC2)c1C.
What is the InChIKey of trans-(1S,2S)-2-ethoxy-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is CGCAHYRPUGGRLM-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-3-23-16-11-14(16)17(21)19-15-6-4-5-13(12(15)2)18(22)20-7-9-24-10-8-20/h4-6,14,16H,3,7-11H2,1-2H3,(H,19,21)/t14-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-ethoxy-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-ethoxy-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 348.47 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-ethoxy-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 124628513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).