N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide

C21H25N5O3S — CID 46330018

About N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide

N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46330018) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46330018
• Molecular Formula: C21H25N5O3S
• Molecular Weight: 427.53 g/mol
• Exact Mass: 427.17
• IUPAC Name: N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
• SMILES: Cc1noc(C)c1CCNC(=O)c1cccc(NC(=O)c2nnc(CC(C)C)s2)c1
• InChI: InChI=1S/C21H25N5O3S/c1-12(2)10-18-24-25-21(30-18)20(28)23-16-7-5-6-15(11-16)19(27)22-9-8-17-13(3)26-29-14(17)4/h5-7,11-12H,8-10H2,1-4H3,(H,22,27)(H,23,28)
• InChIKey: IEHDRQXTDNJVAQ-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 110.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.53
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide (CID 46330018) is N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide is Cc1noc(C)c1CCNC(=O)c1cccc(NC(=O)c2nnc(CC(C)C)s2)c1.

What is the InChIKey of N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is IEHDRQXTDNJVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-12(2)10-18-24-25-21(30-18)20(28)23-16-7-5-6-15(11-16)19(27)22-9-8-17-13(3)26-29-14(17)4/h5-7,11-12H,8-10H2,1-4H3,(H,22,27)(H,23,28).

What are the key properties of N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?

N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46330018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).