(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

C17H23N5O5S3 — CID 100769129

About (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 100769129) has the molecular formula C17H23N5O5S3 and a molecular weight of 473.60 g/mol. Its IUPAC name is (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
• PubChem CID: 100769129
• Molecular Formula: C17H23N5O5S3
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.09
• IUPAC Name: (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)Nc1nnc(SCC(C)C)s1)S(C)(=O)=O
• InChI: InChI=1S/C17H23N5O5S3/c1-10(2)9-28-17-20-19-16(29-17)18-15(23)12(4)21(30(5,26)27)14-8-13(22(24)25)7-6-11(14)3/h6-8,10,12H,9H2,1-5H3,(H,18,19,23)/t12-/m0/s1
• InChIKey: BPNXFGZGPPJJBP-LBPRGKRZSA-N
• XLogP: 3.30
• TPSA: 135.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'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 (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?

The IUPAC name of (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 100769129) is (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.

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

The canonical SMILES for (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)Nc1nnc(SCC(C)C)s1)S(C)(=O)=O.

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

The InChIKey is BPNXFGZGPPJJBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N5O5S3/c1-10(2)9-28-17-20-19-16(29-17)18-15(23)12(4)21(30(5,26)27)14-8-13(22(24)25)7-6-11(14)3/h6-8,10,12H,9H2,1-5H3,(H,18,19,23)/t12-/m0/s1.

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

(2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 473.60 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 100769129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).