4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one

C32H39N5O7S — CID 67291555

IUPAC4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCc1cc(CC(=O)N2CCOC3(CCN(CCOc4ccc(CNCC(O)c5ccc(O)c6[nH]c(=O)sc56)cc4)CC3)C2)on1
InChIInChI=1S/C32H39N5O7S/c1-21-16-24(44-35-21)17-28(40)37-13-15-43-32(20-37)8-10-36(11-9-32)12-14-42-23-4-2-22(3-5-23)18-33-19-27(39)25-6-7-26(38)29-30(25)45-31(41)34-29/h2-7,16,27,33,38-39H,8-15,17-20H2,1H3,(H,34,41)
InChIKeyZYLXCMOVWOJHOQ-UHFFFAOYSA-N
MW637.76 g/mol
LogP2.73
Rot. Bonds11

About 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one

4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 67291555) has the molecular formula C32H39N5O7S and a molecular weight of 637.76 g/mol. Its IUPAC name is 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID67291555
Molecular FormulaC32H39N5O7S
Molecular Weight637.76 g/mol
Exact Mass637.26
IUPAC Name4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCc1cc(CC(=O)N2CCOC3(CCN(CCOc4ccc(CNCC(O)c5ccc(O)c6[nH]c(=O)sc56)cc4)CC3)C2)on1
InChIInChI=1S/C32H39N5O7S/c1-21-16-24(44-35-21)17-28(40)37-13-15-43-32(20-37)8-10-36(11-9-32)12-14-42-23-4-2-22(3-5-23)18-33-19-27(39)25-6-7-26(38)29-30(25)45-31(41)34-29/h2-7,16,27,33,38-39H,8-15,17-20H2,1H3,(H,34,41)
InChIKeyZYLXCMOVWOJHOQ-UHFFFAOYSA-N
XLogP2.73
TPSA153.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 67291555) is 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one is Cc1cc(CC(=O)N2CCOC3(CCN(CCOc4ccc(CNCC(O)c5ccc(O)c6[nH]c(=O)sc56)cc4)CC3)C2)on1.
What is the InChIKey of 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is ZYLXCMOVWOJHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O7S/c1-21-16-24(44-35-21)17-28(40)37-13-15-43-32(20-37)8-10-36(11-9-32)12-14-42-23-4-2-22(3-5-23)18-33-19-27(39)25-6-7-26(38)29-30(25)45-31(41)34-29/h2-7,16,27,33,38-39H,8-15,17-20H2,1H3,(H,34,41).
What are the key properties of 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one has a molecular weight of 637.76 g/mol, XLogP of 2.73, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[1-hydroxy-2-[[4-[2-[4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67291555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).