3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide

C21H29N5O2S — CID 84564497

About 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide

3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 84564497) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
• PubChem CID: 84564497
• Molecular Formula: C21H29N5O2S
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.20
• IUPAC Name: 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
• SMILES: Cc1cccc(C)c1NC(=O)CN(CCC(=O)Nc1nnc(C(C)C)s1)C1CC1
• InChI: InChI=1S/C21H29N5O2S/c1-13(2)20-24-25-21(29-20)23-17(27)10-11-26(16-8-9-16)12-18(28)22-19-14(3)6-5-7-15(19)4/h5-7,13,16H,8-12H2,1-4H3,(H,22,28)(H,23,25,27)
• InChIKey: VYQJFAWQOOWBMH-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?

The IUPAC name of 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide (CID 84564497) is 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide.

What is the SMILES notation for 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?

The canonical SMILES for 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide is Cc1cccc(C)c1NC(=O)CN(CCC(=O)Nc1nnc(C(C)C)s1)C1CC1.

What is the InChIKey of 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?

The InChIKey is VYQJFAWQOOWBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-13(2)20-24-25-21(29-20)23-17(27)10-11-26(16-8-9-16)12-18(28)22-19-14(3)6-5-7-15(19)4/h5-7,13,16H,8-12H2,1-4H3,(H,22,28)(H,23,25,27).

What are the key properties of 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide?

3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 415.56 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 84564497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).