N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide

C21H23N5O6S2 — CID 100757607

About N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide

N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide (PubChem CID 100757607) has the molecular formula C21H23N5O6S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide.

Molecular Properties

• Compound Name: N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
• PubChem CID: 100757607
• Molecular Formula: C21H23N5O6S2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.11
• IUPAC Name: N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
• SMILES: COc1ccc(-c2nnc(NC(=O)CCCN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)s2)cc1
• InChI: InChI=1S/C21H23N5O6S2/c1-14-6-9-16(26(28)29)13-18(14)25(34(3,30)31)12-4-5-19(27)22-21-24-23-20(33-21)15-7-10-17(32-2)11-8-15/h6-11,13H,4-5,12H2,1-3H3,(H,22,24,27)
• InChIKey: FZRMUQWUKLXKAZ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 144.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?

The IUPAC name of N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide (CID 100757607) is N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide.

What is the SMILES notation for N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?

The canonical SMILES for N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide is COc1ccc(-c2nnc(NC(=O)CCCN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)s2)cc1.

What is the InChIKey of N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?

The InChIKey is FZRMUQWUKLXKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O6S2/c1-14-6-9-16(26(28)29)13-18(14)25(34(3,30)31)12-4-5-19(27)22-21-24-23-20(33-21)15-7-10-17(32-2)11-8-15/h6-11,13H,4-5,12H2,1-3H3,(H,22,24,27).

What are the key properties of N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide?

N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide has a molecular weight of 505.58 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide is sourced from PubChem (CID 100757607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).