N-[(1S,2R)-4-(2-amino-2-methylpropanoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide

C25H32ClN7O4S — CID 70648515

About N-[(1S,2R)-4-(2-amino-2-methylpropanoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide

N-[(1S,2R)-4-(2-amino-2-methylpropanoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide (PubChem CID 70648515) has the molecular formula C25H32ClN7O4S and a molecular weight of 562.10 g/mol. Its IUPAC name is N-[(1S,2R)-4-(2-amino-2-methylpropanoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-4-(2-amino-2-methylpropanoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide
• PubChem CID: 70648515
• Molecular Formula: C25H32ClN7O4S
• Molecular Weight: 562.10 g/mol
• Exact Mass: 561.19
• IUPAC Name: N-[(1S,2R)-4-(2-amino-2-methylpropanoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide
• SMILES: CN1CCc2nc(C(=O)N[C@@H]3CC(C(=O)C(C)(C)N)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1
• InChI: InChI=1S/C25H32ClN7O4S/c1-25(2,27)20(34)13-4-6-15(29-21(35)22(36)32-19-7-5-14(26)11-28-19)17(10-13)30-23(37)24-31-16-8-9-33(3)12-18(16)38-24/h5,7,11,13,15,17H,4,6,8-10,12,27H2,1-3H3,(H,29,35)(H,30,37)(H,28,32,36)/t13?,15-,17+/m0/s1
• InChIKey: CIZAFJSBYOXLTM-BOBJKBKNSA-N
• XLogP: 1.51
• TPSA: 159.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.10
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-4-(2-amino-2-methylpropanoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide?

The IUPAC name of N-[(1S,2R)-4-(2-amino-2-methylpropanoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide (CID 70648515) is N-[(1S,2R)-4-(2-amino-2-methylpropanoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide.

What is the SMILES notation for N-[(1S,2R)-4-(2-amino-2-methylpropanoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide?

The canonical SMILES for N-[(1S,2R)-4-(2-amino-2-methylpropanoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide is CN1CCc2nc(C(=O)N[C@@H]3CC(C(=O)C(C)(C)N)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1.

What is the InChIKey of N-[(1S,2R)-4-(2-amino-2-methylpropanoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide?

The InChIKey is CIZAFJSBYOXLTM-BOBJKBKNSA-N. The full InChI is InChI=1S/C25H32ClN7O4S/c1-25(2,27)20(34)13-4-6-15(29-21(35)22(36)32-19-7-5-14(26)11-28-19)17(10-13)30-23(37)24-31-16-8-9-33(3)12-18(16)38-24/h5,7,11,13,15,17H,4,6,8-10,12,27H2,1-3H3,(H,29,35)(H,30,37)(H,28,32,36)/t13?,15-,17+/m0/s1.

What are the key properties of N-[(1S,2R)-4-(2-amino-2-methylpropanoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide?

N-[(1S,2R)-4-(2-amino-2-methylpropanoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide has a molecular weight of 562.10 g/mol, XLogP of 1.51, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-4-(2-amino-2-methylpropanoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-N'-(5-chloro-2-pyridinyl)oxamide is sourced from PubChem (CID 70648515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).