N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide

C19H19ClN3O5S+ — CID 53292738

IUPACN-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2SC(C)C(=O)Nc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C19H18ClN3O5S/c1-11(17(24)21-15-10-12(20)4-9-16(15)27-3)29-18-19(25)28-22-23(18)13-5-7-14(26-2)8-6-13/h4-11H,1-3H3,(H-,21,22,24,25)/p+1
InChIKeySKKKPAIUTYMXFG-UHFFFAOYSA-O
MW436.90 g/mol
LogP3.03
Rot. Bonds7

About N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide

N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide (PubChem CID 53292738) has the molecular formula C19H19ClN3O5S+ and a molecular weight of 436.90 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
PubChem CID53292738
Molecular FormulaC19H19ClN3O5S+
Molecular Weight436.90 g/mol
Exact Mass436.07
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
SMILESCOc1ccc(-[n+]2[nH]oc(=O)c2SC(C)C(=O)Nc2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C19H18ClN3O5S/c1-11(17(24)21-15-10-12(20)4-9-16(15)27-3)29-18-19(25)28-22-23(18)13-5-7-14(26-2)8-6-13/h4-11H,1-3H3,(H-,21,22,24,25)/p+1
InChIKeySKKKPAIUTYMXFG-UHFFFAOYSA-O
XLogP3.03
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53292646
2-chloro-5-[2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanoylamino]benzoic acid
CID 53292704
N-(4-fluorophenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide
CID 53292766
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(2,6-dichlorophenyl)sulfanylpropanamide
CID 7466943
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]propanamide
CID 7415744
(2R)-N-(5-chloro-2-methoxyphenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 135552557
4-[[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]amino]-N-(4-methoxyphenyl)benzamide
CID 25355176
N-(5-chloro-2-methoxyphenyl)-2-[1-(4-methoxyphenyl)ethylamino]propanamide
CID 166198122
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(7-methoxynaphthalen-2-yl)oxypropanamide
CID 7652556
N-naphthalen-2-yl-2-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)sulfanyl]propanamide
CID 53292036
(2S)-N-(5-chloro-2-methoxyphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552291
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 7760225

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide (CID 53292738) is N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide is COc1ccc(-[n+]2[nH]oc(=O)c2SC(C)C(=O)Nc2cc(Cl)ccc2OC)cc1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide?
The InChIKey is SKKKPAIUTYMXFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18ClN3O5S/c1-11(17(24)21-15-10-12(20)4-9-16(15)27-3)29-18-19(25)28-22-23(18)13-5-7-14(26-2)8-6-13/h4-11H,1-3H3,(H-,21,22,24,25)/p+1.
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide?
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide has a molecular weight of 436.90 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]sulfanyl]propanamide is sourced from PubChem (CID 53292738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).