N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]benzamide

C39H47N5O6S — CID 25017039

IUPACN-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]benzamide
SMILESCN(CCNC(=O)c1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C39H47N5O6S/c1-44(21-18-30-24-42-37(50-30)39(49,28-11-4-2-5-12-28)29-13-6-3-7-14-29)22-20-41-36(47)27-10-8-9-26(23-27)17-19-40-25-33(46)31-15-16-32(45)34-35(31)51-38(48)43-34/h2,4-5,8-12,15-16,23-24,29,33,40,45-46,49H,3,6-7,13-14,17-22,25H2,1H3,(H,41,47)(H,43,48)/t33-,39-/m0/s1
InChIKeyYACKGVLBXLNDSZ-AJCPBJRWSA-N
MW713.90 g/mol
LogP4.87
Rot. Bonds16

About N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]benzamide

N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]benzamide (PubChem CID 25017039) has the molecular formula C39H47N5O6S and a molecular weight of 713.90 g/mol. Its IUPAC name is N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]benzamide
PubChem CID25017039
Molecular FormulaC39H47N5O6S
Molecular Weight713.90 g/mol
Exact Mass713.32
IUPAC NameN-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]benzamide
SMILESCN(CCNC(=O)c1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C39H47N5O6S/c1-44(21-18-30-24-42-37(50-30)39(49,28-11-4-2-5-12-28)29-13-6-3-7-14-29)22-20-41-36(47)27-10-8-9-26(23-27)17-19-40-25-33(46)31-15-16-32(45)34-35(31)51-38(48)43-34/h2,4-5,8-12,15-16,23-24,29,33,40,45-46,49H,3,6-7,13-14,17-22,25H2,1H3,(H,41,47)(H,43,48)/t33-,39-/m0/s1
InChIKeyYACKGVLBXLNDSZ-AJCPBJRWSA-N
XLogP4.87
TPSA163.95 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.90
LogP ≤ 54.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]benzamide (CID 25017039) is N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]benzamide is CN(CCNC(=O)c1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.
What is the InChIKey of N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]benzamide?
The InChIKey is YACKGVLBXLNDSZ-AJCPBJRWSA-N. The full InChI is InChI=1S/C39H47N5O6S/c1-44(21-18-30-24-42-37(50-30)39(49,28-11-4-2-5-12-28)29-13-6-3-7-14-29)22-20-41-36(47)27-10-8-9-26(23-27)17-19-40-25-33(46)31-15-16-32(45)34-35(31)51-38(48)43-34/h2,4-5,8-12,15-16,23-24,29,33,40,45-46,49H,3,6-7,13-14,17-22,25H2,1H3,(H,41,47)(H,43,48)/t33-,39-/m0/s1.
What are the key properties of N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]benzamide?
N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]benzamide has a molecular weight of 713.90 g/mol, XLogP of 4.87, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-3-[2-[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl]benzamide is sourced from PubChem (CID 25017039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).