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

C35H39FN6O5S — CID 67292602

IUPAC7-[(1R)-2-[2-[3-fluoro-5-[[4-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCc1cccc2nc(C(=O)N3CCOC4(CCN(Cc5cc(F)cc(CCNC[C@H](O)c6ccc(O)c7[nH]c(=O)sc67)c5)CC4)C3)cn12
InChIInChI=1S/C35H39FN6O5S/c1-22-3-2-4-30-38-27(20-42(22)30)33(45)41-13-14-47-35(21-41)8-11-40(12-9-35)19-24-15-23(16-25(36)17-24)7-10-37-18-29(44)26-5-6-28(43)31-32(26)48-34(46)39-31/h2-6,15-17,20,29,37,43-44H,7-14,18-19,21H2,1H3,(H,39,46)/t29-/m0/s1
InChIKeyUJAJLABIGCKAGB-LJAQVGFWSA-N
MW674.80 g/mol
LogP3.76
Rot. Bonds9

About 7-[(1R)-2-[2-[3-fluoro-5-[[4-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-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-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-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 67292602) has the molecular formula C35H39FN6O5S and a molecular weight of 674.80 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[3-fluoro-5-[[4-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-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-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID67292602
Molecular FormulaC35H39FN6O5S
Molecular Weight674.80 g/mol
Exact Mass674.27
IUPAC Name7-[(1R)-2-[2-[3-fluoro-5-[[4-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCc1cccc2nc(C(=O)N3CCOC4(CCN(Cc5cc(F)cc(CCNC[C@H](O)c6ccc(O)c7[nH]c(=O)sc67)c5)CC4)C3)cn12
InChIInChI=1S/C35H39FN6O5S/c1-22-3-2-4-30-38-27(20-42(22)30)33(45)41-13-14-47-35(21-41)8-11-40(12-9-35)19-24-15-23(16-25(36)17-24)7-10-37-18-29(44)26-5-6-28(43)31-32(26)48-34(46)39-31/h2-6,15-17,20,29,37,43-44H,7-14,18-19,21H2,1H3,(H,39,46)/t29-/m0/s1
InChIKeyUJAJLABIGCKAGB-LJAQVGFWSA-N
XLogP3.76
TPSA135.43 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.80
LogP ≤ 53.76
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-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-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-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-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-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 67292602) is 7-[(1R)-2-[2-[3-fluoro-5-[[4-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-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-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-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-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is Cc1cccc2nc(C(=O)N3CCOC4(CCN(Cc5cc(F)cc(CCNC[C@H](O)c6ccc(O)c7[nH]c(=O)sc67)c5)CC4)C3)cn12.
What is the InChIKey of 7-[(1R)-2-[2-[3-fluoro-5-[[4-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-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 UJAJLABIGCKAGB-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H39FN6O5S/c1-22-3-2-4-30-38-27(20-42(22)30)33(45)41-13-14-47-35(21-41)8-11-40(12-9-35)19-24-15-23(16-25(36)17-24)7-10-37-18-29(44)26-5-6-28(43)31-32(26)48-34(46)39-31/h2-6,15-17,20,29,37,43-44H,7-14,18-19,21H2,1H3,(H,39,46)/t29-/m0/s1.
What are the key properties of 7-[(1R)-2-[2-[3-fluoro-5-[[4-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-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-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-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 674.80 g/mol, XLogP of 3.76, 9 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-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-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 67292602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).