2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide

C27H29N3O4S — CID 46303163

About 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide

2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 46303163) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide
• PubChem CID: 46303163
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide
• SMILES: CCc1nnc(NC(=O)C(CC)Oc2c(-c3ccc(C(C)(C)C)cc3)oc3ccccc3c2=O)s1
• InChI: InChI=1S/C27H29N3O4S/c1-6-19(25(32)28-26-30-29-21(7-2)35-26)33-24-22(31)18-10-8-9-11-20(18)34-23(24)16-12-14-17(15-13-16)27(3,4)5/h8-15,19H,6-7H2,1-5H3,(H,28,30,32)
• InChIKey: HUQUNXLSQNHJQV-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide?

The IUPAC name of 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide (CID 46303163) is 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide.

What is the SMILES notation for 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide?

The canonical SMILES for 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide is CCc1nnc(NC(=O)C(CC)Oc2c(-c3ccc(C(C)(C)C)cc3)oc3ccccc3c2=O)s1.

What is the InChIKey of 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide?

The InChIKey is HUQUNXLSQNHJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-6-19(25(32)28-26-30-29-21(7-2)35-26)33-24-22(31)18-10-8-9-11-20(18)34-23(24)16-12-14-17(15-13-16)27(3,4)5/h8-15,19H,6-7H2,1-5H3,(H,28,30,32).

What are the key properties of 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide?

2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 491.61 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-tert-butylphenyl)-4-oxochromen-3-yl]oxy-N-(5-ethyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 46303163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).