N-[5-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

C23H24ClN5O3S2 — CID 1017242

About N-[5-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide

N-[5-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (PubChem CID 1017242) has the molecular formula C23H24ClN5O3S2 and a molecular weight of 518.06 g/mol. Its IUPAC name is N-[5-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[5-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
• PubChem CID: 1017242
• Molecular Formula: C23H24ClN5O3S2
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.10
• IUPAC Name: N-[5-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
• SMILES: O=C(CSc1nnc(NC(=O)CCc2ccccc2)s1)Nc1ccc(N2CCOCC2)c(Cl)c1
• InChI: InChI=1S/C23H24ClN5O3S2/c24-18-14-17(7-8-19(18)29-10-12-32-13-11-29)25-21(31)15-33-23-28-27-22(34-23)26-20(30)9-6-16-4-2-1-3-5-16/h1-5,7-8,14H,6,9-13,15H2,(H,25,31)(H,26,27,30)
• InChIKey: YUMDRMOUQKDXPE-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?

The IUPAC name of N-[5-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide (CID 1017242) is N-[5-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide.

What is the SMILES notation for N-[5-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?

The canonical SMILES for N-[5-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is O=C(CSc1nnc(NC(=O)CCc2ccccc2)s1)Nc1ccc(N2CCOCC2)c(Cl)c1.

What is the InChIKey of N-[5-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?

The InChIKey is YUMDRMOUQKDXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3S2/c24-18-14-17(7-8-19(18)29-10-12-32-13-11-29)25-21(31)15-33-23-28-27-22(34-23)26-20(30)9-6-16-4-2-1-3-5-16/h1-5,7-8,14H,6,9-13,15H2,(H,25,31)(H,26,27,30).

What are the key properties of N-[5-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide?

N-[5-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide has a molecular weight of 518.06 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3-chloro-4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 1017242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).