N-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide

C14H19N5O2S2 — CID 55556911

IUPACN-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
SMILESCC(=O)N(c1nnc(SCc2nc(C(C)(C)C)no2)s1)C1CC1
InChIInChI=1S/C14H19N5O2S2/c1-8(20)19(9-5-6-9)12-16-17-13(23-12)22-7-10-15-11(18-21-10)14(2,3)4/h9H,5-7H2,1-4H3
InChIKeyHTRYNDVMRSROKO-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.03
Rot. Bonds5

About N-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide

N-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide (PubChem CID 55556911) has the molecular formula C14H19N5O2S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound NameN-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
PubChem CID55556911
Molecular FormulaC14H19N5O2S2
Molecular Weight353.47 g/mol
Exact Mass353.10
IUPAC NameN-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
SMILESCC(=O)N(c1nnc(SCc2nc(C(C)(C)C)no2)s1)C1CC1
InChIInChI=1S/C14H19N5O2S2/c1-8(20)19(9-5-6-9)12-16-17-13(23-12)22-7-10-15-11(18-21-10)14(2,3)4/h9H,5-7H2,1-4H3
InChIKeyHTRYNDVMRSROKO-UHFFFAOYSA-N
XLogP3.03
TPSA85.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide?
The IUPAC name of N-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide (CID 55556911) is N-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide.
What is the SMILES notation for N-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide?
The canonical SMILES for N-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide is CC(=O)N(c1nnc(SCc2nc(C(C)(C)C)no2)s1)C1CC1.
What is the InChIKey of N-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide?
The InChIKey is HTRYNDVMRSROKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S2/c1-8(20)19(9-5-6-9)12-16-17-13(23-12)22-7-10-15-11(18-21-10)14(2,3)4/h9H,5-7H2,1-4H3.
What are the key properties of N-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide?
N-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide has a molecular weight of 353.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 55556911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).