N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide

C13H20N6O2S2 — CID 91843033

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide
SMILESCCSc1nnc(NC(=O)CN(C)Cc2nc(C(C)C)no2)s1
InChIInChI=1S/C13H20N6O2S2/c1-5-22-13-17-16-12(23-13)14-9(20)6-19(4)7-10-15-11(8(2)3)18-21-10/h8H,5-7H2,1-4H3,(H,14,16,20)
InChIKeyLPPTZHCWGXIFCN-UHFFFAOYSA-N
MW356.48 g/mol
LogP2.23
Rot. Bonds8

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide (PubChem CID 91843033) has the molecular formula C13H20N6O2S2 and a molecular weight of 356.48 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide
PubChem CID91843033
Molecular FormulaC13H20N6O2S2
Molecular Weight356.48 g/mol
Exact Mass356.11
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide
SMILESCCSc1nnc(NC(=O)CN(C)Cc2nc(C(C)C)no2)s1
InChIInChI=1S/C13H20N6O2S2/c1-5-22-13-17-16-12(23-13)14-9(20)6-19(4)7-10-15-11(8(2)3)18-21-10/h8H,5-7H2,1-4H3,(H,14,16,20)
InChIKeyLPPTZHCWGXIFCN-UHFFFAOYSA-N
XLogP2.23
TPSA97.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide (CID 91843033) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide is CCSc1nnc(NC(=O)CN(C)Cc2nc(C(C)C)no2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide?
The InChIKey is LPPTZHCWGXIFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2S2/c1-5-22-13-17-16-12(23-13)14-9(20)6-19(4)7-10-15-11(8(2)3)18-21-10/h8H,5-7H2,1-4H3,(H,14,16,20).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide has a molecular weight of 356.48 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetamide is sourced from PubChem (CID 91843033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).