7-[(1R)-2-[[4-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C33H38N4O6S — CID 67292129

About 7-[(1R)-2-[[4-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[(1R)-2-[[4-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 67292129) has the molecular formula C33H38N4O6S and a molecular weight of 618.76 g/mol. Its IUPAC name is 7-[(1R)-2-[[4-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

• Compound Name: 7-[(1R)-2-[[4-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• PubChem CID: 67292129
• Molecular Formula: C33H38N4O6S
• Molecular Weight: 618.76 g/mol
• Exact Mass: 618.25
• IUPAC Name: 7-[(1R)-2-[[4-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• SMILES: O=C(c1ccccc1)N1CCOC2(CCN(CCOc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)cc3)CC2)C1
• InChI: InChI=1S/C33H38N4O6S/c38-27-11-10-26(30-29(27)35-32(41)44-30)28(39)21-34-20-23-6-8-25(9-7-23)42-18-16-36-14-12-33(13-15-36)22-37(17-19-43-33)31(40)24-4-2-1-3-5-24/h1-11,28,34,38-39H,12-22H2,(H,35,41)/t28-/m0/s1
• InChIKey: KDXLXADPBUPQRH-NDEPHWFRSA-N
• XLogP: 3.50
• TPSA: 127.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.76
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[[4-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The IUPAC name of 7-[(1R)-2-[[4-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 67292129) is 7-[(1R)-2-[[4-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

What is the SMILES notation for 7-[(1R)-2-[[4-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The canonical SMILES for 7-[(1R)-2-[[4-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=C(c1ccccc1)N1CCOC2(CCN(CCOc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)cc3)CC2)C1.

What is the InChIKey of 7-[(1R)-2-[[4-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

The InChIKey is KDXLXADPBUPQRH-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H38N4O6S/c38-27-11-10-26(30-29(27)35-32(41)44-30)28(39)21-34-20-23-6-8-25(9-7-23)42-18-16-36-14-12-33(13-15-36)22-37(17-19-43-33)31(40)24-4-2-1-3-5-24/h1-11,28,34,38-39H,12-22H2,(H,35,41)/t28-/m0/s1.

What are the key properties of 7-[(1R)-2-[[4-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

7-[(1R)-2-[[4-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 618.76 g/mol, XLogP of 3.50, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R)-2-[[4-[2-(4-benzoyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67292129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).