N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide

C24H27ClN4O2S — CID 93097346

About N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide

N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide (PubChem CID 93097346) has the molecular formula C24H27ClN4O2S and a molecular weight of 471.03 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide
• PubChem CID: 93097346
• Molecular Formula: C24H27ClN4O2S
• Molecular Weight: 471.03 g/mol
• Exact Mass: 470.15
• IUPAC Name: N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide
• SMILES: CCc1ccc(C(=O)N(CCC(=O)Nc2nnc(-c3cccc(Cl)c3)s2)[C@@H](C)CC)cc1
• InChI: InChI=1S/C24H27ClN4O2S/c1-4-16(3)29(23(31)18-11-9-17(5-2)10-12-18)14-13-21(30)26-24-28-27-22(32-24)19-7-6-8-20(25)15-19/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,26,28,30)/t16-/m0/s1
• InChIKey: BPLOSHXZCQFTRC-INIZCTEOSA-N
• XLogP: 5.69
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.03
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide?

The IUPAC name of N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide (CID 93097346) is N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide.

What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide?

The canonical SMILES for N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide is CCc1ccc(C(=O)N(CCC(=O)Nc2nnc(-c3cccc(Cl)c3)s2)[C@@H](C)CC)cc1.

What is the InChIKey of N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide?

The InChIKey is BPLOSHXZCQFTRC-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27ClN4O2S/c1-4-16(3)29(23(31)18-11-9-17(5-2)10-12-18)14-13-21(30)26-24-28-27-22(32-24)19-7-6-8-20(25)15-19/h6-12,15-16H,4-5,13-14H2,1-3H3,(H,26,28,30)/t16-/m0/s1.

What are the key properties of N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide?

N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide has a molecular weight of 471.03 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-butan-2-yl]-N-[3-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-4-ethylbenzamide is sourced from PubChem (CID 93097346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).