2-[(3-ethylphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

C27H27N5O3S — CID 3663889

About 2-[(3-ethylphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

2-[(3-ethylphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 3663889) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-[(3-ethylphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-ethylphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
• PubChem CID: 3663889
• Molecular Formula: C27H27N5O3S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-[(3-ethylphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
• SMILES: CCc1cccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)c1
• InChI: InChI=1S/C27H27N5O3S/c1-3-18-10-7-11-21(16-18)28-26(34)29-23(17-19-8-5-4-6-9-19)24(33)30-27-32-31-25(36-27)20-12-14-22(35-2)15-13-20/h4-16,23H,3,17H2,1-2H3,(H2,28,29,34)(H,30,32,33)
• InChIKey: PWYJYVXUIFOGKV-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(3-ethylphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 3663889) is 2-[(3-ethylphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

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

The canonical SMILES for 2-[(3-ethylphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is CCc1cccc(NC(=O)NC(Cc2ccccc2)C(=O)Nc2nnc(-c3ccc(OC)cc3)s2)c1.

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

The InChIKey is PWYJYVXUIFOGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-3-18-10-7-11-21(16-18)28-26(34)29-23(17-19-8-5-4-6-9-19)24(33)30-27-32-31-25(36-27)20-12-14-22(35-2)15-13-20/h4-16,23H,3,17H2,1-2H3,(H2,28,29,34)(H,30,32,33).

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

2-[(3-ethylphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 501.61 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-ethylphenyl)carbamoylamino]-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 3663889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).