7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C38H46N4O6S — CID 25016788

About 7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 25016788) has the molecular formula C38H46N4O6S and a molecular weight of 686.88 g/mol. Its IUPAC name is 7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• PubChem CID: 25016788
• Molecular Formula: C38H46N4O6S
• Molecular Weight: 686.88 g/mol
• Exact Mass: 686.31
• IUPAC Name: 7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• SMILES: CN(CCCOc1cccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
• InChI: InChI=1S/C38H46N4O6S/c1-42(20-18-30-24-40-36(48-30)38(46,27-11-4-2-5-12-27)28-13-6-3-7-14-28)19-9-21-47-29-15-8-10-26(22-29)23-39-25-33(44)31-16-17-32(43)34-35(31)49-37(45)41-34/h2,4-5,8,10-12,15-17,22,24,28,33,39,43-44,46H,3,6-7,9,13-14,18-21,23,25H2,1H3,(H,41,45)/t33-,38-/m0/s1
• InChIKey: JRVPFCWTRMRJMZ-BAOFOTJISA-N
• XLogP: 5.87
• TPSA: 144.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.88
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The IUPAC name of 7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 25016788) is 7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is CN(CCCOc1cccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.

What is the InChIKey of 7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The InChIKey is JRVPFCWTRMRJMZ-BAOFOTJISA-N. The full InChI is InChI=1S/C38H46N4O6S/c1-42(20-18-30-24-40-36(48-30)38(46,27-11-4-2-5-12-27)28-13-6-3-7-14-28)19-9-21-47-29-15-8-10-26(22-29)23-39-25-33(44)31-16-17-32(43)34-35(31)49-37(45)41-34/h2,4-5,8,10-12,15-17,22,24,28,33,39,43-44,46H,3,6-7,9,13-14,18-21,23,25H2,1H3,(H,41,45)/t33-,38-/m0/s1.

What are the key properties of 7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 686.88 g/mol, XLogP of 5.87, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-2-[[3-[3-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]propoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 25016788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).