S-[6-[2-[2-[2-fluoro-5-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-3-hydroxy-2-(methylamino)phenyl] methanethioate

C33H42FN5O4S — CID 134394594

IUPACS-[6-[2-[2-[2-fluoro-5-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-3-hydroxy-2-(methylamino)phenyl] methanethioate
SMILESCNc1c(O)ccc(C(O)CNCCc2cc(CN3CCC4(CC3)CN(c3cc(C)ccn3)CCO4)ccc2F)c1SC=O
InChIInChI=1S/C33H42FN5O4S/c1-23-7-12-37-30(17-23)39-15-16-43-33(21-39)9-13-38(14-10-33)20-24-3-5-27(34)25(18-24)8-11-36-19-29(42)26-4-6-28(41)31(35-2)32(26)44-22-40/h3-7,12,17-18,22,29,35-36,41-42H,8-11,13-16,19-21H2,1-2H3
InChIKeyQSDWVQXQZCRABC-UHFFFAOYSA-N
MW623.80 g/mol
LogP4.30
Rot. Bonds12

About S-[6-[2-[2-[2-fluoro-5-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-3-hydroxy-2-(methylamino)phenyl] methanethioate

S-[6-[2-[2-[2-fluoro-5-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-3-hydroxy-2-(methylamino)phenyl] methanethioate (PubChem CID 134394594) has the molecular formula C33H42FN5O4S and a molecular weight of 623.80 g/mol. Its IUPAC name is S-[6-[2-[2-[2-fluoro-5-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-3-hydroxy-2-(methylamino)phenyl] methanethioate.

Molecular Properties

Compound NameS-[6-[2-[2-[2-fluoro-5-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-3-hydroxy-2-(methylamino)phenyl] methanethioate
PubChem CID134394594
Molecular FormulaC33H42FN5O4S
Molecular Weight623.80 g/mol
Exact Mass623.29
IUPAC NameS-[6-[2-[2-[2-fluoro-5-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-3-hydroxy-2-(methylamino)phenyl] methanethioate
SMILESCNc1c(O)ccc(C(O)CNCCc2cc(CN3CCC4(CC3)CN(c3cc(C)ccn3)CCO4)ccc2F)c1SC=O
InChIInChI=1S/C33H42FN5O4S/c1-23-7-12-37-30(17-23)39-15-16-43-33(21-39)9-13-38(14-10-33)20-24-3-5-27(34)25(18-24)8-11-36-19-29(42)26-4-6-28(41)31(35-2)32(26)44-22-40/h3-7,12,17-18,22,29,35-36,41-42H,8-11,13-16,19-21H2,1-2H3
InChIKeyQSDWVQXQZCRABC-UHFFFAOYSA-N
XLogP4.30
TPSA110.19 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.80
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-[6-[2-[2-[2-fluoro-5-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-3-hydroxy-2-(methylamino)phenyl] methanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[6-[2-[2-[2-fluoro-5-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-3-hydroxy-2-(methylamino)phenyl] methanethioate?
The IUPAC name of S-[6-[2-[2-[2-fluoro-5-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-3-hydroxy-2-(methylamino)phenyl] methanethioate (CID 134394594) is S-[6-[2-[2-[2-fluoro-5-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-3-hydroxy-2-(methylamino)phenyl] methanethioate.
What is the SMILES notation for S-[6-[2-[2-[2-fluoro-5-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-3-hydroxy-2-(methylamino)phenyl] methanethioate?
The canonical SMILES for S-[6-[2-[2-[2-fluoro-5-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-3-hydroxy-2-(methylamino)phenyl] methanethioate is CNc1c(O)ccc(C(O)CNCCc2cc(CN3CCC4(CC3)CN(c3cc(C)ccn3)CCO4)ccc2F)c1SC=O.
What is the InChIKey of S-[6-[2-[2-[2-fluoro-5-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-3-hydroxy-2-(methylamino)phenyl] methanethioate?
The InChIKey is QSDWVQXQZCRABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN5O4S/c1-23-7-12-37-30(17-23)39-15-16-43-33(21-39)9-13-38(14-10-33)20-24-3-5-27(34)25(18-24)8-11-36-19-29(42)26-4-6-28(41)31(35-2)32(26)44-22-40/h3-7,12,17-18,22,29,35-36,41-42H,8-11,13-16,19-21H2,1-2H3.
What are the key properties of S-[6-[2-[2-[2-fluoro-5-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-3-hydroxy-2-(methylamino)phenyl] methanethioate?
S-[6-[2-[2-[2-fluoro-5-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-3-hydroxy-2-(methylamino)phenyl] methanethioate has a molecular weight of 623.80 g/mol, XLogP of 4.30, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[6-[2-[2-[2-fluoro-5-[[4-(4-methyl-2-pyridinyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-3-hydroxy-2-(methylamino)phenyl] methanethioate is sourced from PubChem (CID 134394594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).