2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

C23H27N5O2S — CID 3441616

About 2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide

2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 3441616) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
• PubChem CID: 3441616
• Molecular Formula: C23H27N5O2S
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.19
• IUPAC Name: 2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
• SMILES: CCc1cccc(NC(=O)NC(C(=O)Nc2nnc(-c3ccc(C)cc3)s2)C(C)C)c1
• InChI: InChI=1S/C23H27N5O2S/c1-5-16-7-6-8-18(13-16)24-22(30)25-19(14(2)3)20(29)26-23-28-27-21(31-23)17-11-9-15(4)10-12-17/h6-14,19H,5H2,1-4H3,(H2,24,25,30)(H,26,28,29)
• InChIKey: ZFHNIAJJVKIHIF-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 96.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?

The IUPAC name of 2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 3441616) is 2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide.

What is the SMILES notation for 2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?

The canonical SMILES for 2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is CCc1cccc(NC(=O)NC(C(=O)Nc2nnc(-c3ccc(C)cc3)s2)C(C)C)c1.

What is the InChIKey of 2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?

The InChIKey is ZFHNIAJJVKIHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-5-16-7-6-8-18(13-16)24-22(30)25-19(14(2)3)20(29)26-23-28-27-21(31-23)17-11-9-15(4)10-12-17/h6-14,19H,5H2,1-4H3,(H2,24,25,30)(H,26,28,29).

What are the key properties of 2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide?

2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 437.57 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-ethylphenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 3441616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).