(4S)-1-tert-butyl-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepan-1-ium-1-carboxylate

C26H32ClN5O4S — CID 67257964

About (4S)-1-tert-butyl-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepan-1-ium-1-carboxylate

(4S)-1-tert-butyl-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepan-1-ium-1-carboxylate (PubChem CID 67257964) has the molecular formula C26H32ClN5O4S and a molecular weight of 546.09 g/mol. Its IUPAC name is (4S)-1-tert-butyl-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepan-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: (4S)-1-tert-butyl-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepan-1-ium-1-carboxylate
• PubChem CID: 67257964
• Molecular Formula: C26H32ClN5O4S
• Molecular Weight: 546.09 g/mol
• Exact Mass: 545.19
• IUPAC Name: (4S)-1-tert-butyl-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepan-1-ium-1-carboxylate
• SMILES: COc1nc(Nc2cc(C)cc(-c3cnc([C@]4(O)CCC[N+](C(=O)[O-])(C(C)(C)C)CC4)s3)c2)ncc1Cl
• InChI: InChI=1S/C26H32ClN5O4S/c1-16-11-17(13-18(12-16)30-23-29-14-19(27)21(31-23)36-5)20-15-28-22(37-20)26(35)7-6-9-32(10-8-26,24(33)34)25(2,3)4/h11-15,35H,6-10H2,1-5H3,(H-,29,30,31,33,34)/t26-,32?/m0/s1
• InChIKey: RMSIPHKDEYXBEX-RNWYOQHESA-N
• XLogP: 4.64
• TPSA: 120.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.09
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-1-tert-butyl-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepan-1-ium-1-carboxylate?

The IUPAC name of (4S)-1-tert-butyl-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepan-1-ium-1-carboxylate (CID 67257964) is (4S)-1-tert-butyl-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepan-1-ium-1-carboxylate.

What is the SMILES notation for (4S)-1-tert-butyl-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepan-1-ium-1-carboxylate?

The canonical SMILES for (4S)-1-tert-butyl-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepan-1-ium-1-carboxylate is COc1nc(Nc2cc(C)cc(-c3cnc([C@]4(O)CCC[N+](C(=O)[O-])(C(C)(C)C)CC4)s3)c2)ncc1Cl.

What is the InChIKey of (4S)-1-tert-butyl-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepan-1-ium-1-carboxylate?

The InChIKey is RMSIPHKDEYXBEX-RNWYOQHESA-N. The full InChI is InChI=1S/C26H32ClN5O4S/c1-16-11-17(13-18(12-16)30-23-29-14-19(27)21(31-23)36-5)20-15-28-22(37-20)26(35)7-6-9-32(10-8-26,24(33)34)25(2,3)4/h11-15,35H,6-10H2,1-5H3,(H-,29,30,31,33,34)/t26-,32?/m0/s1.

What are the key properties of (4S)-1-tert-butyl-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepan-1-ium-1-carboxylate?

(4S)-1-tert-butyl-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepan-1-ium-1-carboxylate has a molecular weight of 546.09 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-tert-butyl-4-[5-[3-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxyazepan-1-ium-1-carboxylate is sourced from PubChem (CID 67257964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).