5-[4-(4-chloroanilino)-3-nitrophenyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione

C19H18ClN5O4S — CID 10049298

IUPAC5-[4-(4-chloroanilino)-3-nitrophenyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESO=[N+]([O-])c1cc(-c2nn(CN3CCOCC3)c(=S)o2)ccc1Nc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN5O4S/c20-14-2-4-15(5-3-14)21-16-6-1-13(11-17(16)25(26)27)18-22-24(19(30)29-18)12-23-7-9-28-10-8-23/h1-6,11,21H,7-10,12H2
InChIKeyKWHZYYIQYXHPKZ-UHFFFAOYSA-N
MW447.90 g/mol
LogP4.47
Rot. Bonds6

About 5-[4-(4-chloroanilino)-3-nitrophenyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione

5-[4-(4-chloroanilino)-3-nitrophenyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione (PubChem CID 10049298) has the molecular formula C19H18ClN5O4S and a molecular weight of 447.90 g/mol. Its IUPAC name is 5-[4-(4-chloroanilino)-3-nitrophenyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[4-(4-chloroanilino)-3-nitrophenyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
PubChem CID10049298
Molecular FormulaC19H18ClN5O4S
Molecular Weight447.90 g/mol
Exact Mass447.08
IUPAC Name5-[4-(4-chloroanilino)-3-nitrophenyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione
SMILESO=[N+]([O-])c1cc(-c2nn(CN3CCOCC3)c(=S)o2)ccc1Nc1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN5O4S/c20-14-2-4-15(5-3-14)21-16-6-1-13(11-17(16)25(26)27)18-22-24(19(30)29-18)12-23-7-9-28-10-8-23/h1-6,11,21H,7-10,12H2
InChIKeyKWHZYYIQYXHPKZ-UHFFFAOYSA-N
XLogP4.47
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chloroanilino)-3-nitrophenyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[4-(4-chloroanilino)-3-nitrophenyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione (CID 10049298) is 5-[4-(4-chloroanilino)-3-nitrophenyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[4-(4-chloroanilino)-3-nitrophenyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[4-(4-chloroanilino)-3-nitrophenyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione is O=[N+]([O-])c1cc(-c2nn(CN3CCOCC3)c(=S)o2)ccc1Nc1ccc(Cl)cc1.
What is the InChIKey of 5-[4-(4-chloroanilino)-3-nitrophenyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is KWHZYYIQYXHPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4S/c20-14-2-4-15(5-3-14)21-16-6-1-13(11-17(16)25(26)27)18-22-24(19(30)29-18)12-23-7-9-28-10-8-23/h1-6,11,21H,7-10,12H2.
What are the key properties of 5-[4-(4-chloroanilino)-3-nitrophenyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione?
5-[4-(4-chloroanilino)-3-nitrophenyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 447.90 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chloroanilino)-3-nitrophenyl]-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 10049298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).