4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)butanamide

C19H24ClN3O2S — CID 46445575

IUPAC4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
SMILESCC(C)(C)c1noc(CCCC(=O)NC2CCSc3ccc(Cl)cc32)n1
InChIInChI=1S/C19H24ClN3O2S/c1-19(2,3)18-22-17(25-23-18)6-4-5-16(24)21-14-9-10-26-15-8-7-12(20)11-13(14)15/h7-8,11,14H,4-6,9-10H2,1-3H3,(H,21,24)
InChIKeyADGQKEFIOWJJDJ-UHFFFAOYSA-N
MW393.94 g/mol
LogP4.70
Rot. Bonds5

About 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)butanamide

4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)butanamide (PubChem CID 46445575) has the molecular formula C19H24ClN3O2S and a molecular weight of 393.94 g/mol. Its IUPAC name is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)butanamide.

Molecular Properties

Compound Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
PubChem CID46445575
Molecular FormulaC19H24ClN3O2S
Molecular Weight393.94 g/mol
Exact Mass393.13
IUPAC Name4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
SMILESCC(C)(C)c1noc(CCCC(=O)NC2CCSc3ccc(Cl)cc32)n1
InChIInChI=1S/C19H24ClN3O2S/c1-19(2,3)18-22-17(25-23-18)6-4-5-16(24)21-14-9-10-26-15-8-7-12(20)11-13(14)15/h7-8,11,14H,4-6,9-10H2,1-3H3,(H,21,24)
InChIKeyADGQKEFIOWJJDJ-UHFFFAOYSA-N
XLogP4.70
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)butanamide?
The IUPAC name of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)butanamide (CID 46445575) is 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)butanamide.
What is the SMILES notation for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)butanamide?
The canonical SMILES for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)butanamide is CC(C)(C)c1noc(CCCC(=O)NC2CCSc3ccc(Cl)cc32)n1.
What is the InChIKey of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)butanamide?
The InChIKey is ADGQKEFIOWJJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2S/c1-19(2,3)18-22-17(25-23-18)6-4-5-16(24)21-14-9-10-26-15-8-7-12(20)11-13(14)15/h7-8,11,14H,4-6,9-10H2,1-3H3,(H,21,24).
What are the key properties of 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)butanamide?
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)butanamide has a molecular weight of 393.94 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)butanamide is sourced from PubChem (CID 46445575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).