(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide

C21H20N2O3S — CID 8605463

IUPAC(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
SMILESC[C@@H](Sc1cccc[n+]1[O-])C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H20N2O3S/c1-16(27-20-9-5-6-14-23(20)25)21(24)22-18-10-12-19(13-11-18)26-15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H,22,24)/t16-/m1/s1
InChIKeySYXWFMRKBWBTSV-MRXNPFEDSA-N
MW380.47 g/mol
LogP4.02
Rot. Bonds7

About (2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide

(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide (PubChem CID 8605463) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is (2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
PubChem CID8605463
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
SMILESC[C@@H](Sc1cccc[n+]1[O-])C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H20N2O3S/c1-16(27-20-9-5-6-14-23(20)25)21(24)22-18-10-12-19(13-11-18)26-15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H,22,24)/t16-/m1/s1
InChIKeySYXWFMRKBWBTSV-MRXNPFEDSA-N
XLogP4.02
TPSA65.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795389
(2S)-2-[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl]sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 98384376
(2R)-N-(4-chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795576
(2S)-N-(4-cyanophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795581
4-[[(2S)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanoyl]amino]benzamide
CID 7795573
(2S)-2-naphthalen-2-ylsulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 7402902
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide
CID 7866717
2-(3,4-dimethoxyphenyl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide
CID 46763374
(2S)-N-(9,10-dioxoanthracen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 8605480
(2R)-N-(3-methylphenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 7795549
(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7795520
2-phenyl-N-(4-phenylmethoxyphenyl)-2-phenylsulfanylacetamide
CID 2905293

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide?
The IUPAC name of (2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide (CID 8605463) is (2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide is C[C@@H](Sc1cccc[n+]1[O-])C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide?
The InChIKey is SYXWFMRKBWBTSV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-16(27-20-9-5-6-14-23(20)25)21(24)22-18-10-12-19(13-11-18)26-15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H,22,24)/t16-/m1/s1.
What are the key properties of (2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide?
(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide has a molecular weight of 380.47 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-phenylmethoxyphenyl)propanamide is sourced from PubChem (CID 8605463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).