N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide

C21H29N5O4S2 — CID 2126506

About N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide

N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide (PubChem CID 2126506) has the molecular formula C21H29N5O4S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
• PubChem CID: 2126506
• Molecular Formula: C21H29N5O4S2
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.17
• IUPAC Name: N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
• SMILES: CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1
• InChI: InChI=1S/C21H29N5O4S2/c1-5-26(6-2)32(29,30)16-9-7-8-15(12-16)18(27)22-17(13(3)4)19(28)23-21-25-24-20(31-21)14-10-11-14/h7-9,12-14,17H,5-6,10-11H2,1-4H3,(H,22,27)(H,23,25,28)/t17-/m0/s1
• InChIKey: OZWPXPMIWZALNS-KRWDZBQOSA-N
• XLogP: 2.84
• TPSA: 121.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?

The IUPAC name of N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide (CID 2126506) is N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide.

What is the SMILES notation for N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?

The canonical SMILES for N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1.

What is the InChIKey of N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?

The InChIKey is OZWPXPMIWZALNS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N5O4S2/c1-5-26(6-2)32(29,30)16-9-7-8-15(12-16)18(27)22-17(13(3)4)19(28)23-21-25-24-20(31-21)14-10-11-14/h7-9,12-14,17H,5-6,10-11H2,1-4H3,(H,22,27)(H,23,25,28)/t17-/m0/s1.

What are the key properties of N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?

N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide has a molecular weight of 479.63 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 2126506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).