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

C38H45N5O6S — CID 25016525

IUPACN-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide
SMILESCN(CCNC(=O)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C38H45N5O6S/c1-43(20-18-29-23-41-36(49-29)38(48,27-8-4-2-5-9-27)28-10-6-3-7-11-28)21-19-40-35(46)26-14-12-25(13-15-26)22-39-24-32(45)30-16-17-31(44)33-34(30)50-37(47)42-33/h2,4-5,8-9,12-17,23,28,32,39,44-45,48H,3,6-7,10-11,18-22,24H2,1H3,(H,40,46)(H,42,47)/t32-,38-/m0/s1
InChIKeyXZICDUYYRJCIRF-YAYIQTBWSA-N
MW699.87 g/mol
LogP4.83
Rot. Bonds15

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

N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide (PubChem CID 25016525) has the molecular formula C38H45N5O6S and a molecular weight of 699.87 g/mol. Its IUPAC name is N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide
PubChem CID25016525
Molecular FormulaC38H45N5O6S
Molecular Weight699.87 g/mol
Exact Mass699.31
IUPAC NameN-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide
SMILESCN(CCNC(=O)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C38H45N5O6S/c1-43(20-18-29-23-41-36(49-29)38(48,27-8-4-2-5-9-27)28-10-6-3-7-11-28)21-19-40-35(46)26-14-12-25(13-15-26)22-39-24-32(45)30-16-17-31(44)33-34(30)50-37(47)42-33/h2,4-5,8-9,12-17,23,28,32,39,44-45,48H,3,6-7,10-11,18-22,24H2,1H3,(H,40,46)(H,42,47)/t32-,38-/m0/s1
InChIKeyXZICDUYYRJCIRF-YAYIQTBWSA-N
XLogP4.83
TPSA163.95 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.87
LogP ≤ 54.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]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]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide?
The IUPAC name of N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide (CID 25016525) is N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide.
What is the SMILES notation for N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide?
The canonical SMILES for N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide is CN(CCNC(=O)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)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]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide?
The InChIKey is XZICDUYYRJCIRF-YAYIQTBWSA-N. The full InChI is InChI=1S/C38H45N5O6S/c1-43(20-18-29-23-41-36(49-29)38(48,27-8-4-2-5-9-27)28-10-6-3-7-11-28)21-19-40-35(46)26-14-12-25(13-15-26)22-39-24-32(45)30-16-17-31(44)33-34(30)50-37(47)42-33/h2,4-5,8-9,12-17,23,28,32,39,44-45,48H,3,6-7,10-11,18-22,24H2,1H3,(H,40,46)(H,42,47)/t32-,38-/m0/s1.
What are the key properties of N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide?
N-[2-[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]ethyl]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide has a molecular weight of 699.87 g/mol, XLogP of 4.83, 15 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]-4-[[[(2R)-2-hydroxy-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]methyl]benzamide is sourced from PubChem (CID 25016525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).