N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide

C18H22N4O4S2 — CID 12006133

IUPACN-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCOCC3)s2)cc1
InChIInChI=1S/C18H22N4O4S2/c1-12(2)26-14-5-3-13(4-6-14)16(24)19-17-20-21-18(28-17)27-11-15(23)22-7-9-25-10-8-22/h3-6,12H,7-11H2,1-2H3,(H,19,20,24)
InChIKeyKWLHWHICKABBEW-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.53
Rot. Bonds7

About N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide

N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 12006133) has the molecular formula C18H22N4O4S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
PubChem CID12006133
Molecular FormulaC18H22N4O4S2
Molecular Weight422.53 g/mol
Exact Mass422.11
IUPAC NameN-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCOCC3)s2)cc1
InChIInChI=1S/C18H22N4O4S2/c1-12(2)26-14-5-3-13(4-6-14)16(24)19-17-20-21-18(28-17)27-11-15(23)22-7-9-25-10-8-22/h3-6,12H,7-11H2,1-2H3,(H,19,20,24)
InChIKeyKWLHWHICKABBEW-UHFFFAOYSA-N
XLogP2.53
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 24762116
3-ethoxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 2524027
N-((5-((2-((5-(ethylthio)-1,3,4-thiadiazol-2-yl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)-4-methoxybenzamide
CID 3565538
N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7191297
N-[5-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 8481811
4-Methoxy-N-[5-(morpholine-4-sulfonyl)-1,3,4-thiadiazol-2-YL]benzamide
CID 16017613
N-{5-[Benzyl(methyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-4-methoxybenzamide
CID 22518170
2-Fluoro-N-{5-[(4-methoxy-benzylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-benzamide
CID 24792708
N-{5-[({[(furan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-3,4-dimethoxybenzamide
CID 24892216
4-ethoxy-N-[5-[[2-oxo-2-(2-oxolanylmethylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]benzamide
CID 24892604
2-methoxy-N-{5-[({[(oxolan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 24892667
2-ethoxy-N-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 7096128

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide (CID 12006133) is N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)Nc2nnc(SCC(=O)N3CCOCC3)s2)cc1.
What is the InChIKey of N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide?
The InChIKey is KWLHWHICKABBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S2/c1-12(2)26-14-5-3-13(4-6-14)16(24)19-17-20-21-18(28-17)27-11-15(23)22-7-9-25-10-8-22/h3-6,12H,7-11H2,1-2H3,(H,19,20,24).
What are the key properties of N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide?
N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide has a molecular weight of 422.53 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 12006133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).