N-[5-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide

C22H28N6O3S2 — CID 31874153

About N-[5-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide

N-[5-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide (PubChem CID 31874153) has the molecular formula C22H28N6O3S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N-[5-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide.

Molecular Properties

• Compound Name: N-[5-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
• PubChem CID: 31874153
• Molecular Formula: C22H28N6O3S2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.17
• IUPAC Name: N-[5-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
• SMILES: CCC(=O)N(c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)s1)C1CC1
• InChI: InChI=1S/C22H28N6O3S2/c1-4-19(30)28(15-7-8-15)21-25-26-22(33-21)32-12-18(29)24-20-17(10-23)13(2)14(3)27(20)11-16-6-5-9-31-16/h15-16H,4-9,11-12H2,1-3H3,(H,24,29)/t16-/m0/s1
• InChIKey: XKMRAQVRZXXMAM-INIZCTEOSA-N
• XLogP: 3.64
• TPSA: 113.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	3.64
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'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?

The IUPAC name of N-[5-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide (CID 31874153) is N-[5-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide.

What is the SMILES notation for N-[5-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?

The canonical SMILES for N-[5-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide is CCC(=O)N(c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@@H]2CCCO2)s1)C1CC1.

What is the InChIKey of N-[5-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?

The InChIKey is XKMRAQVRZXXMAM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N6O3S2/c1-4-19(30)28(15-7-8-15)21-25-26-22(33-21)32-12-18(29)24-20-17(10-23)13(2)14(3)27(20)11-16-6-5-9-31-16/h15-16H,4-9,11-12H2,1-3H3,(H,24,29)/t16-/m0/s1.

What are the key properties of N-[5-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide?

N-[5-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide has a molecular weight of 488.64 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide is sourced from PubChem (CID 31874153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).