7-[2-[[4-[2-[4-(2,5-dimethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C33H40N4O6S2 — CID 67292087

About 7-[2-[[4-[2-[4-(2,5-dimethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[2-[[4-[2-[4-(2,5-dimethylthiophene-3-carbonyl)-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 67292087) has the molecular formula C33H40N4O6S2 and a molecular weight of 652.84 g/mol. Its IUPAC name is 7-[2-[[4-[2-[4-(2,5-dimethylthiophene-3-carbonyl)-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-[2-[[4-[2-[4-(2,5-dimethylthiophene-3-carbonyl)-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: 67292087
• Molecular Formula: C33H40N4O6S2
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.24
• IUPAC Name: 7-[2-[[4-[2-[4-(2,5-dimethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
• SMILES: Cc1cc(C(=O)N2CCOC3(CCN(CCOc4ccc(CNCC(O)c5ccc(O)c6[nH]c(=O)sc56)cc4)CC3)C2)c(C)s1
• InChI: InChI=1S/C33H40N4O6S2/c1-21-17-26(22(2)44-21)31(40)37-14-16-43-33(20-37)9-11-36(12-10-33)13-15-42-24-5-3-23(4-6-24)18-34-19-28(39)25-7-8-27(38)29-30(25)45-32(41)35-29/h3-8,17,28,34,38-39H,9-16,18-20H2,1-2H3,(H,35,41)
• InChIKey: KOZZKUDCYXBPBB-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 127.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[4-[2-[4-(2,5-dimethylthiophene-3-carbonyl)-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-[2-[[4-[2-[4-(2,5-dimethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 67292087) is 7-[2-[[4-[2-[4-(2,5-dimethylthiophene-3-carbonyl)-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-[2-[[4-[2-[4-(2,5-dimethylthiophene-3-carbonyl)-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-[2-[[4-[2-[4-(2,5-dimethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is Cc1cc(C(=O)N2CCOC3(CCN(CCOc4ccc(CNCC(O)c5ccc(O)c6[nH]c(=O)sc56)cc4)CC3)C2)c(C)s1.

What is the InChIKey of 7-[2-[[4-[2-[4-(2,5-dimethylthiophene-3-carbonyl)-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 KOZZKUDCYXBPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O6S2/c1-21-17-26(22(2)44-21)31(40)37-14-16-43-33(20-37)9-11-36(12-10-33)13-15-42-24-5-3-23(4-6-24)18-34-19-28(39)25-7-8-27(38)29-30(25)45-32(41)35-29/h3-8,17,28,34,38-39H,9-16,18-20H2,1-2H3,(H,35,41).

What are the key properties of 7-[2-[[4-[2-[4-(2,5-dimethylthiophene-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?

7-[2-[[4-[2-[4-(2,5-dimethylthiophene-3-carbonyl)-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 652.84 g/mol, XLogP of 4.18, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[[4-[2-[4-(2,5-dimethylthiophene-3-carbonyl)-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 67292087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).