8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-3-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one

C35H42N4O6S — CID 44815890

IUPAC8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-3-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(C(O)CNCCc3csc(CNCCc4cnc([C@](O)(c5ccccc5)C5CCCCC5)o4)c3)ccc(O)c2N1
InChIInChI=1S/C35H42N4O6S/c40-29-12-11-28(33-32(29)39-31(42)21-44-33)30(41)20-37-15-13-23-17-27(46-22-23)19-36-16-14-26-18-38-34(45-26)35(43,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1,3-4,7-8,11-12,17-18,22,25,30,36-37,40-41,43H,2,5-6,9-10,13-16,19-21H2,(H,39,42)/t30?,35-/m0/s1
InChIKeyYRJVSXMEBGXOGS-YBQHVXFOSA-N
MW646.81 g/mol
LogP4.79
Rot. Bonds14

About 8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-3-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one

8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-3-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 44815890) has the molecular formula C35H42N4O6S and a molecular weight of 646.81 g/mol. Its IUPAC name is 8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-3-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-3-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
PubChem CID44815890
Molecular FormulaC35H42N4O6S
Molecular Weight646.81 g/mol
Exact Mass646.28
IUPAC Name8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-3-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(C(O)CNCCc3csc(CNCCc4cnc([C@](O)(c5ccccc5)C5CCCCC5)o4)c3)ccc(O)c2N1
InChIInChI=1S/C35H42N4O6S/c40-29-12-11-28(33-32(29)39-31(42)21-44-33)30(41)20-37-15-13-23-17-27(46-22-23)19-36-16-14-26-18-38-34(45-26)35(43,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1,3-4,7-8,11-12,17-18,22,25,30,36-37,40-41,43H,2,5-6,9-10,13-16,19-21H2,(H,39,42)/t30?,35-/m0/s1
InChIKeyYRJVSXMEBGXOGS-YBQHVXFOSA-N
XLogP4.79
TPSA149.11 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.81
LogP ≤ 54.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-3-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-3-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-3-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one (CID 44815890) is 8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-3-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-3-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-3-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one is O=C1COc2c(C(O)CNCCc3csc(CNCCc4cnc([C@](O)(c5ccccc5)C5CCCCC5)o4)c3)ccc(O)c2N1.
What is the InChIKey of 8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-3-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is YRJVSXMEBGXOGS-YBQHVXFOSA-N. The full InChI is InChI=1S/C35H42N4O6S/c40-29-12-11-28(33-32(29)39-31(42)21-44-33)30(41)20-37-15-13-23-17-27(46-22-23)19-36-16-14-26-18-38-34(45-26)35(43,24-7-3-1-4-8-24)25-9-5-2-6-10-25/h1,3-4,7-8,11-12,17-18,22,25,30,36-37,40-41,43H,2,5-6,9-10,13-16,19-21H2,(H,39,42)/t30?,35-/m0/s1.
What are the key properties of 8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-3-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?
8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-3-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 646.81 g/mol, XLogP of 4.79, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-3-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 44815890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).