(5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C19H27ClN3O5+ — CID 7373745

IUPAC(5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1cc(OC)c(C2=NO[C@H](C(=O)NCCC[NH+]3CCOCC3)C2)cc1Cl
InChIInChI=1S/C19H26ClN3O5/c1-25-16-12-17(26-2)14(20)10-13(16)15-11-18(28-22-15)19(24)21-4-3-5-23-6-8-27-9-7-23/h10,12,18H,3-9,11H2,1-2H3,(H,21,24)/p+1/t18-/m0/s1
InChIKeyDNOXWAALFOAYOW-SFHVURJKSA-O
MW412.89 g/mol
LogP0.27
Rot. Bonds8

About (5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 7373745) has the molecular formula C19H27ClN3O5+ and a molecular weight of 412.89 g/mol. Its IUPAC name is (5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID7373745
Molecular FormulaC19H27ClN3O5+
Molecular Weight412.89 g/mol
Exact Mass412.16
IUPAC Name(5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOc1cc(OC)c(C2=NO[C@H](C(=O)NCCC[NH+]3CCOCC3)C2)cc1Cl
InChIInChI=1S/C19H26ClN3O5/c1-25-16-12-17(26-2)14(20)10-13(16)15-11-18(28-22-15)19(24)21-4-3-5-23-6-8-27-9-7-23/h10,12,18H,3-9,11H2,1-2H3,(H,21,24)/p+1/t18-/m0/s1
InChIKeyDNOXWAALFOAYOW-SFHVURJKSA-O
XLogP0.27
TPSA82.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2973618
(5R)-3-(2-hydroxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 135829518
[(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 7373904
(5S)-3-(2,5-dimethoxyphenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503901
(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-[3,5-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1249890
(5R)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1251909
(5R)-3-(2-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 92734588
3-(5-chloro-2,4-dimethoxyphenyl)-5-ethyl-4,5-dihydro-1,2-oxazole
CID 144746972
[3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 2975347
(5R)-3-(2-methoxyphenyl)-N-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40638470
3-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3244224
(5R)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 92666636

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 7373745) is (5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1cc(OC)c(C2=NO[C@H](C(=O)NCCC[NH+]3CCOCC3)C2)cc1Cl.
What is the InChIKey of (5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is DNOXWAALFOAYOW-SFHVURJKSA-O. The full InChI is InChI=1S/C19H26ClN3O5/c1-25-16-12-17(26-2)14(20)10-13(16)15-11-18(28-22-15)19(24)21-4-3-5-23-6-8-27-9-7-23/h10,12,18H,3-9,11H2,1-2H3,(H,21,24)/p+1/t18-/m0/s1.
What are the key properties of (5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 412.89 g/mol, XLogP of 0.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(5-chloro-2,4-dimethoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 7373745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).