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

C35H42N4O6S — CID 44815550

IUPAC8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(C(O)CNCCc3ccc(CNCCc4cnc([C@](O)(c5ccccc5)C5CCCCC5)o4)s3)ccc(O)c2N1
InChIInChI=1S/C35H42N4O6S/c40-29-14-13-28(33-32(29)39-31(42)22-44-33)30(41)21-37-18-16-26-11-12-27(46-26)20-36-17-15-25-19-38-34(45-25)35(43,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1,3-4,7-8,11-14,19,24,30,36-37,40-41,43H,2,5-6,9-10,15-18,20-22H2,(H,39,42)/t30?,35-/m0/s1
InChIKeyGTJHZGHKBOQZQM-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-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]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 44815550) 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-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]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
PubChem CID44815550
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-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(C(O)CNCCc3ccc(CNCCc4cnc([C@](O)(c5ccccc5)C5CCCCC5)o4)s3)ccc(O)c2N1
InChIInChI=1S/C35H42N4O6S/c40-29-14-13-28(33-32(29)39-31(42)22-44-33)30(41)21-37-18-16-26-11-12-27(46-26)20-36-17-15-25-19-38-34(45-25)35(43,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1,3-4,7-8,11-14,19,24,30,36-37,40-41,43H,2,5-6,9-10,15-18,20-22H2,(H,39,42)/t30?,35-/m0/s1
InChIKeyGTJHZGHKBOQZQM-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-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

CID 25016788
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CID 44815393
CID 44815394
CID 44815394
CID 44815549
CID 44815549
CID 44815551
CID 44815551
CID 44815552
CID 44815552
CID 44815713
CID 44815713
CID 44815714
CID 44815714
CID 44815716
CID 44815716

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-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]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one (CID 44815550) is 8-[2-[2-[5-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethylamino]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]ethylamino]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]ethylamino]methyl]thiophen-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one is O=C1COc2c(C(O)CNCCc3ccc(CNCCc4cnc([C@](O)(c5ccccc5)C5CCCCC5)o4)s3)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-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?
The InChIKey is GTJHZGHKBOQZQM-YBQHVXFOSA-N. The full InChI is InChI=1S/C35H42N4O6S/c40-29-14-13-28(33-32(29)39-31(42)22-44-33)30(41)21-37-18-16-26-11-12-27(46-26)20-36-17-15-25-19-38-34(45-25)35(43,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1,3-4,7-8,11-14,19,24,30,36-37,40-41,43H,2,5-6,9-10,15-18,20-22H2,(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-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]ethylamino]methyl]thiophen-2-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-2-yl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 44815550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).