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

C36H42FN7O5S — CID 67291887

IUPAC7-[(1R)-2-[2-[3-fluoro-5-[[4-(1-propan-2-ylbenzotriazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCC(C)n1nnc2cc(C(=O)N3CCOC4(CCN(Cc5cc(F)cc(CCNC[C@H](O)c6ccc(O)c7[nH]c(=O)sc67)c5)CC4)C3)ccc21
InChIInChI=1S/C36H42FN7O5S/c1-22(2)44-29-5-3-25(18-28(29)40-41-44)34(47)43-13-14-49-36(21-43)8-11-42(12-9-36)20-24-15-23(16-26(37)17-24)7-10-38-19-31(46)27-4-6-30(45)32-33(27)50-35(48)39-32/h3-6,15-18,22,31,38,45-46H,7-14,19-21H2,1-2H3,(H,39,48)/t31-/m0/s1
InChIKeyJRTKRCSTHAKSMS-HKBQPEDESA-N
MW703.84 g/mol
LogP4.13
Rot. Bonds10

About 7-[(1R)-2-[2-[3-fluoro-5-[[4-(1-propan-2-ylbenzotriazole-5-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-(1-propan-2-ylbenzotriazole-5-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 67291887) has the molecular formula C36H42FN7O5S and a molecular weight of 703.84 g/mol. Its IUPAC name is 7-[(1R)-2-[2-[3-fluoro-5-[[4-(1-propan-2-ylbenzotriazole-5-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-(1-propan-2-ylbenzotriazole-5-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 CID67291887
Molecular FormulaC36H42FN7O5S
Molecular Weight703.84 g/mol
Exact Mass703.30
IUPAC Name7-[(1R)-2-[2-[3-fluoro-5-[[4-(1-propan-2-ylbenzotriazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESCC(C)n1nnc2cc(C(=O)N3CCOC4(CCN(Cc5cc(F)cc(CCNC[C@H](O)c6ccc(O)c7[nH]c(=O)sc67)c5)CC4)C3)ccc21
InChIInChI=1S/C36H42FN7O5S/c1-22(2)44-29-5-3-25(18-28(29)40-41-44)34(47)43-13-14-49-36(21-43)8-11-42(12-9-36)20-24-15-23(16-26(37)17-24)7-10-38-19-31(46)27-4-6-30(45)32-33(27)50-35(48)39-32/h3-6,15-18,22,31,38,45-46H,7-14,19-21H2,1-2H3,(H,39,48)/t31-/m0/s1
InChIKeyJRTKRCSTHAKSMS-HKBQPEDESA-N
XLogP4.13
TPSA148.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.84
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7-[(1R)-2-[2-[3-fluoro-5-[[4-(1-propan-2-ylbenzotriazole-5-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-(1-propan-2-ylbenzotriazole-5-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-(1-propan-2-ylbenzotriazole-5-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 67291887) is 7-[(1R)-2-[2-[3-fluoro-5-[[4-(1-propan-2-ylbenzotriazole-5-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-(1-propan-2-ylbenzotriazole-5-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-(1-propan-2-ylbenzotriazole-5-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 CC(C)n1nnc2cc(C(=O)N3CCOC4(CCN(Cc5cc(F)cc(CCNC[C@H](O)c6ccc(O)c7[nH]c(=O)sc67)c5)CC4)C3)ccc21.
What is the InChIKey of 7-[(1R)-2-[2-[3-fluoro-5-[[4-(1-propan-2-ylbenzotriazole-5-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 JRTKRCSTHAKSMS-HKBQPEDESA-N. The full InChI is InChI=1S/C36H42FN7O5S/c1-22(2)44-29-5-3-25(18-28(29)40-41-44)34(47)43-13-14-49-36(21-43)8-11-42(12-9-36)20-24-15-23(16-26(37)17-24)7-10-38-19-31(46)27-4-6-30(45)32-33(27)50-35(48)39-32/h3-6,15-18,22,31,38,45-46H,7-14,19-21H2,1-2H3,(H,39,48)/t31-/m0/s1.
What are the key properties of 7-[(1R)-2-[2-[3-fluoro-5-[[4-(1-propan-2-ylbenzotriazole-5-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-(1-propan-2-ylbenzotriazole-5-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 703.84 g/mol, XLogP of 4.13, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[2-[3-fluoro-5-[[4-(1-propan-2-ylbenzotriazole-5-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 67291887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).