7-[(1R)-2-[2-[3-fluoro-5-[[4-(4-imidazol-1-ylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C36H39FN6O5S — CID 67292284

IUPAC7-[(1R)-2-[2-[3-fluoro-5-[[4-(4-imidazol-1-ylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(-n2ccnc2)cc1)N1CCOC2(CCN(Cc3cc(F)cc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)c3)CC2)C1
InChIInChI=1S/C36H39FN6O5S/c37-27-18-24(7-10-38-20-31(45)29-5-6-30(44)32-33(29)49-35(47)40-32)17-25(19-27)21-41-12-8-36(9-13-41)22-42(15-16-48-36)34(46)26-1-3-28(4-2-26)43-14-11-39-23-43/h1-6,11,14,17-19,23,31,38,44-45H,7-10,12-13,15-16,20-22H2,(H,40,47)/t31-/m0/s1
InChIKeyFBRAGUSJRVJIIW-HKBQPEDESA-N
MW686.81 g/mol
LogP3.99
Rot. Bonds10

About 7-[(1R)-2-[2-[3-fluoro-5-[[4-(4-imidazol-1-ylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[(1R)-2-[2-[3-fluoro-5-[[4-(4-imidazol-1-ylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 67292284) has the molecular formula C36H39FN6O5S and a molecular weight of 686.81 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[3-fluoro-5-[[4-(4-imidazol-1-ylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[(1R)-2-[2-[3-fluoro-5-[[4-(4-imidazol-1-ylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID67292284
Molecular FormulaC36H39FN6O5S
Molecular Weight686.81 g/mol
Exact Mass686.27
IUPAC Name7-[(1R)-2-[2-[3-fluoro-5-[[4-(4-imidazol-1-ylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESO=C(c1ccc(-n2ccnc2)cc1)N1CCOC2(CCN(Cc3cc(F)cc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)c3)CC2)C1
InChIInChI=1S/C36H39FN6O5S/c37-27-18-24(7-10-38-20-31(45)29-5-6-30(44)32-33(29)49-35(47)40-32)17-25(19-27)21-41-12-8-36(9-13-41)22-42(15-16-48-36)34(46)26-1-3-28(4-2-26)43-14-11-39-23-43/h1-6,11,14,17-19,23,31,38,44-45H,7-10,12-13,15-16,20-22H2,(H,40,47)/t31-/m0/s1
InChIKeyFBRAGUSJRVJIIW-HKBQPEDESA-N
XLogP3.99
TPSA135.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.81
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[(1R)-2-[2-[3-fluoro-5-[[4-(4-imidazol-1-ylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[2-[3-fluoro-5-[[4-(4-imidazol-1-ylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[(1R)-2-[2-[3-fluoro-5-[[4-(4-imidazol-1-ylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 67292284) is 7-[(1R)-2-[2-[3-fluoro-5-[[4-(4-imidazol-1-ylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[(1R)-2-[2-[3-fluoro-5-[[4-(4-imidazol-1-ylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[(1R)-2-[2-[3-fluoro-5-[[4-(4-imidazol-1-ylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is O=C(c1ccc(-n2ccnc2)cc1)N1CCOC2(CCN(Cc3cc(F)cc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)c3)CC2)C1.
What is the InChIKey of 7-[(1R)-2-[2-[3-fluoro-5-[[4-(4-imidazol-1-ylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is FBRAGUSJRVJIIW-HKBQPEDESA-N. The full InChI is InChI=1S/C36H39FN6O5S/c37-27-18-24(7-10-38-20-31(45)29-5-6-30(44)32-33(29)49-35(47)40-32)17-25(19-27)21-41-12-8-36(9-13-41)22-42(15-16-48-36)34(46)26-1-3-28(4-2-26)43-14-11-39-23-43/h1-6,11,14,17-19,23,31,38,44-45H,7-10,12-13,15-16,20-22H2,(H,40,47)/t31-/m0/s1.
What are the key properties of 7-[(1R)-2-[2-[3-fluoro-5-[[4-(4-imidazol-1-ylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[(1R)-2-[2-[3-fluoro-5-[[4-(4-imidazol-1-ylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 686.81 g/mol, XLogP of 3.99, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[2-[3-fluoro-5-[[4-(4-imidazol-1-ylbenzoyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 67292284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).