4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

C25H35N5O3S — CID 158122226

About 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide

4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide (PubChem CID 158122226) has the molecular formula C25H35N5O3S and a molecular weight of 488.67 g/mol. Its IUPAC name is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 158122226
• Molecular Formula: C25H35N5O3S
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.26
• IUPAC Name: 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide
• SMILES: [2H]C([2H])([2H])C(C)(O)CNC(=O)c1nc(C(=O)N2C3CCC2CC3)c(-c2cnc(N[C@H](C)CC)cc2C)s1
• InChI: InChI=1S/C25H35N5O3S/c1-6-15(3)28-19-11-14(2)18(12-26-19)21-20(24(32)30-16-7-8-17(30)10-9-16)29-23(34-21)22(31)27-13-25(4,5)33/h11-12,15-17,33H,6-10,13H2,1-5H3,(H,26,28)(H,27,31)/t15-,16?,17?/m1/s1/i4D3/t15-,16?,17?,25?
• InChIKey: TVHVSJRMIUSXMS-YWLJQMOESA-N
• XLogP: 3.99
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

The IUPAC name of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide (CID 158122226) is 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide is [2H]C([2H])([2H])C(C)(O)CNC(=O)c1nc(C(=O)N2C3CCC2CC3)c(-c2cnc(N[C@H](C)CC)cc2C)s1.

What is the InChIKey of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

The InChIKey is TVHVSJRMIUSXMS-YWLJQMOESA-N. The full InChI is InChI=1S/C25H35N5O3S/c1-6-15(3)28-19-11-14(2)18(12-26-19)21-20(24(32)30-16-7-8-17(30)10-9-16)29-23(34-21)22(31)27-13-25(4,5)33/h11-12,15-17,33H,6-10,13H2,1-5H3,(H,26,28)(H,27,31)/t15-,16?,17?/m1/s1/i4D3/t15-,16?,17?,25?.

What are the key properties of 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide?

4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide has a molecular weight of 488.67 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-azabicyclo[2.2.1]heptane-7-carbonyl)-5-[6-[[(2R)-butan-2-yl]amino]-4-methyl-3-pyridinyl]-N-(3,3,3-trideuterio-2-hydroxy-2-methylpropyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 158122226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).