N-[5-anilino-5-oxo-1-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pentan-2-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

C31H29N5O4S — CID 143651052

About N-[5-anilino-5-oxo-1-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pentan-2-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide

N-[5-anilino-5-oxo-1-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pentan-2-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (PubChem CID 143651052) has the molecular formula C31H29N5O4S and a molecular weight of 567.67 g/mol. Its IUPAC name is N-[5-anilino-5-oxo-1-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pentan-2-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

Molecular Properties

• Compound Name: N-[5-anilino-5-oxo-1-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pentan-2-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
• PubChem CID: 143651052
• Molecular Formula: C31H29N5O4S
• Molecular Weight: 567.67 g/mol
• Exact Mass: 567.19
• IUPAC Name: N-[5-anilino-5-oxo-1-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pentan-2-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
• SMILES: Cc1cc(COc2ccc(C(=O)NC(CCC(=O)Nc3ccccc3)Cc3n[nH]c(=O)s3)cc2)c2ccccc2n1
• InChI: InChI=1S/C31H29N5O4S/c1-20-17-22(26-9-5-6-10-27(26)32-20)19-40-25-14-11-21(12-15-25)30(38)34-24(18-29-35-36-31(39)41-29)13-16-28(37)33-23-7-3-2-4-8-23/h2-12,14-15,17,24H,13,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,36,39)
• InChIKey: DDMPEOJWRJWBAI-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.67
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-anilino-5-oxo-1-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pentan-2-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The IUPAC name of N-[5-anilino-5-oxo-1-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pentan-2-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide (CID 143651052) is N-[5-anilino-5-oxo-1-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pentan-2-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide.

What is the SMILES notation for N-[5-anilino-5-oxo-1-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pentan-2-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The canonical SMILES for N-[5-anilino-5-oxo-1-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pentan-2-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is Cc1cc(COc2ccc(C(=O)NC(CCC(=O)Nc3ccccc3)Cc3n[nH]c(=O)s3)cc2)c2ccccc2n1.

What is the InChIKey of N-[5-anilino-5-oxo-1-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pentan-2-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

The InChIKey is DDMPEOJWRJWBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O4S/c1-20-17-22(26-9-5-6-10-27(26)32-20)19-40-25-14-11-21(12-15-25)30(38)34-24(18-29-35-36-31(39)41-29)13-16-28(37)33-23-7-3-2-4-8-23/h2-12,14-15,17,24H,13,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,36,39).

What are the key properties of N-[5-anilino-5-oxo-1-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pentan-2-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide?

N-[5-anilino-5-oxo-1-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pentan-2-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide has a molecular weight of 567.67 g/mol, XLogP of 5.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-anilino-5-oxo-1-(2-oxo-3H-1,3,4-thiadiazol-5-yl)pentan-2-yl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide is sourced from PubChem (CID 143651052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).