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

C32H38N4O7S — CID 67291649

IUPAC4-hydroxy-7-[(1R)-1-hydroxy-2-[[4-[2-[4-(5-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCc1ccc(C(=O)N2CCOC3(CCN(CCOc4ccc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)cc4)CC3)C2)o1
InChIInChI=1S/C32H38N4O7S/c1-21-2-9-27(43-21)30(39)36-15-17-42-32(20-36)10-12-35(13-11-32)14-16-41-23-5-3-22(4-6-23)18-33-19-26(38)24-7-8-25(37)28-29(24)44-31(40)34-28/h2-9,26,33,37-38H,10-20H2,1H3,(H,34,40)/t26-/m0/s1
InChIKeyIFBQPZMAMLIFPY-SANMLTNESA-N
MW622.74 g/mol
LogP3.41
Rot. Bonds10

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

4-hydroxy-7-[(1R)-1-hydroxy-2-[[4-[2-[4-(5-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one (PubChem CID 67291649) has the molecular formula C32H38N4O7S and a molecular weight of 622.74 g/mol. Its IUPAC name is 4-hydroxy-7-[(1R)-1-hydroxy-2-[[4-[2-[4-(5-methylfuran-2-carbonyl)-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-[(1R)-1-hydroxy-2-[[4-[2-[4-(5-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one
PubChem CID67291649
Molecular FormulaC32H38N4O7S
Molecular Weight622.74 g/mol
Exact Mass622.25
IUPAC Name4-hydroxy-7-[(1R)-1-hydroxy-2-[[4-[2-[4-(5-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one
SMILESCc1ccc(C(=O)N2CCOC3(CCN(CCOc4ccc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)cc4)CC3)C2)o1
InChIInChI=1S/C32H38N4O7S/c1-21-2-9-27(43-21)30(39)36-15-17-42-32(20-36)10-12-35(13-11-32)14-16-41-23-5-3-22(4-6-23)18-33-19-26(38)24-7-8-25(37)28-29(24)44-31(40)34-28/h2-9,26,33,37-38H,10-20H2,1H3,(H,34,40)/t26-/m0/s1
InChIKeyIFBQPZMAMLIFPY-SANMLTNESA-N
XLogP3.41
TPSA140.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.74
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-hydroxy-7-[(1R)-1-hydroxy-2-[[4-[2-[4-(5-methylfuran-2-carbonyl)-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-[(1R)-1-hydroxy-2-[[4-[2-[4-(5-methylfuran-2-carbonyl)-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-[(1R)-1-hydroxy-2-[[4-[2-[4-(5-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one (CID 67291649) is 4-hydroxy-7-[(1R)-1-hydroxy-2-[[4-[2-[4-(5-methylfuran-2-carbonyl)-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-[(1R)-1-hydroxy-2-[[4-[2-[4-(5-methylfuran-2-carbonyl)-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-[(1R)-1-hydroxy-2-[[4-[2-[4-(5-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one is Cc1ccc(C(=O)N2CCOC3(CCN(CCOc4ccc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)sc56)cc4)CC3)C2)o1.
What is the InChIKey of 4-hydroxy-7-[(1R)-1-hydroxy-2-[[4-[2-[4-(5-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one?
The InChIKey is IFBQPZMAMLIFPY-SANMLTNESA-N. The full InChI is InChI=1S/C32H38N4O7S/c1-21-2-9-27(43-21)30(39)36-15-17-42-32(20-36)10-12-35(13-11-32)14-16-41-23-5-3-22(4-6-23)18-33-19-26(38)24-7-8-25(37)28-29(24)44-31(40)34-28/h2-9,26,33,37-38H,10-20H2,1H3,(H,34,40)/t26-/m0/s1.
What are the key properties of 4-hydroxy-7-[(1R)-1-hydroxy-2-[[4-[2-[4-(5-methylfuran-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]ethoxy]phenyl]methylamino]ethyl]-3H-1,3-benzothiazol-2-one?
4-hydroxy-7-[(1R)-1-hydroxy-2-[[4-[2-[4-(5-methylfuran-2-carbonyl)-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 622.74 g/mol, XLogP of 3.41, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[(1R)-1-hydroxy-2-[[4-[2-[4-(5-methylfuran-2-carbonyl)-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 67291649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).