N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide

C24H29ClN6O4S — CID 59677114

About N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide

N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide (PubChem CID 59677114) has the molecular formula C24H29ClN6O4S and a molecular weight of 533.05 g/mol. Its IUPAC name is N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide.

Molecular Properties

• Compound Name: N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide
• PubChem CID: 59677114
• Molecular Formula: C24H29ClN6O4S
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.17
• IUPAC Name: N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide
• SMILES: CN1Cc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cc3)sc2C1
• InChI: InChI=1S/C24H29ClN6O4S/c1-30(2)24(35)13-4-9-16(27-21(33)20(32)26-15-7-5-14(25)6-8-15)17(10-13)28-22(34)23-29-18-11-31(3)12-19(18)36-23/h5-8,13,16-17H,4,9-12H2,1-3H3,(H,26,32)(H,27,33)(H,28,34)/t13-,16-,17+/m0/s1
• InChIKey: RTLLXCRZDIVGLQ-RRQGHBQHSA-N
• XLogP: 1.85
• TPSA: 123.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide?

The IUPAC name of N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide (CID 59677114) is N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide.

What is the SMILES notation for N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide?

The canonical SMILES for N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide is CN1Cc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cc3)sc2C1.

What is the InChIKey of N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide?

The InChIKey is RTLLXCRZDIVGLQ-RRQGHBQHSA-N. The full InChI is InChI=1S/C24H29ClN6O4S/c1-30(2)24(35)13-4-9-16(27-21(33)20(32)26-15-7-5-14(25)6-8-15)17(10-13)28-22(34)23-29-18-11-31(3)12-19(18)36-23/h5-8,13,16-17H,4,9-12H2,1-3H3,(H,26,32)(H,27,33)(H,28,34)/t13-,16-,17+/m0/s1.

What are the key properties of N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide?

N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide has a molecular weight of 533.05 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(4-chlorophenyl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carbonyl)amino]cyclohexyl]oxamide is sourced from PubChem (CID 59677114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).