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

C36H44N4O6S — CID 44815394

IUPAC8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCNCC(O)c2ccc(O)c3c2OCC(=O)N3)s1
InChIInChI=1S/C36H44N4O6S/c1-40(19-17-26-20-38-35(46-26)36(44,24-8-4-2-5-9-24)25-10-6-3-7-11-25)22-28-13-12-27(47-28)16-18-37-21-31(42)29-14-15-30(41)33-34(29)45-23-32(43)39-33/h2,4-5,8-9,12-15,20,25,31,37,41-42,44H,3,6-7,10-11,16-19,21-23H2,1H3,(H,39,43)/t31?,36-/m0/s1
InChIKeyNRYMIGGZUKYVDC-TVQXPHSOSA-N
MW660.84 g/mol
LogP5.13
Rot. Bonds14

About 8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-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]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 44815394) has the molecular formula C36H44N4O6S and a molecular weight of 660.84 g/mol. Its IUPAC name is 8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-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]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
PubChem CID44815394
Molecular FormulaC36H44N4O6S
Molecular Weight660.84 g/mol
Exact Mass660.30
IUPAC Name8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
SMILESCN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCNCC(O)c2ccc(O)c3c2OCC(=O)N3)s1
InChIInChI=1S/C36H44N4O6S/c1-40(19-17-26-20-38-35(46-26)36(44,24-8-4-2-5-9-24)25-10-6-3-7-11-25)22-28-13-12-27(47-28)16-18-37-21-31(42)29-14-15-30(41)33-34(29)45-23-32(43)39-33/h2,4-5,8-9,12-15,20,25,31,37,41-42,44H,3,6-7,10-11,16-19,21-23H2,1H3,(H,39,43)/t31?,36-/m0/s1
InChIKeyNRYMIGGZUKYVDC-TVQXPHSOSA-N
XLogP5.13
TPSA140.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 55.13
H-Bond Donors ≤ 55
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]ethyl-methylamino]methyl]thiophen-2-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]ethyl-methylamino]methyl]thiophen-2-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]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one (CID 44815394) is 8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-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]ethyl-methylamino]methyl]thiophen-2-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]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one is CN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCNCC(O)c2ccc(O)c3c2OCC(=O)N3)s1.
What is the InChIKey of 8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is NRYMIGGZUKYVDC-TVQXPHSOSA-N. The full InChI is InChI=1S/C36H44N4O6S/c1-40(19-17-26-20-38-35(46-26)36(44,24-8-4-2-5-9-24)25-10-6-3-7-11-25)22-28-13-12-27(47-28)16-18-37-21-31(42)29-14-15-30(41)33-34(29)45-23-32(43)39-33/h2,4-5,8-9,12-15,20,25,31,37,41-42,44H,3,6-7,10-11,16-19,21-23H2,1H3,(H,39,43)/t31?,36-/m0/s1.
What are the key properties of 8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]thiophen-2-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]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 660.84 g/mol, XLogP of 5.13, 14 rotatable bonds, 5 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]ethyl-methylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 44815394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).