N-[2-[2-[2-[(R)-cyclohexa-1,3-dien-1-yl-cyclohexyl-hydroxymethyl]-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

C38H47N5O6S — CID 143732304

About N-[2-[2-[2-[(R)-cyclohexa-1,3-dien-1-yl-cyclohexyl-hydroxymethyl]-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)-cyclohexa-1,3-dien-1-yl-cyclohexyl-hydroxymethyl]-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 143732304) has the molecular formula C38H47N5O6S and a molecular weight of 701.89 g/mol. Its IUPAC name is N-[2-[2-[2-[(R)-cyclohexa-1,3-dien-1-yl-cyclohexyl-hydroxymethyl]-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 Name: N-[2-[2-[2-[(R)-cyclohexa-1,3-dien-1-yl-cyclohexyl-hydroxymethyl]-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: 143732304
• Molecular Formula: C38H47N5O6S
• Molecular Weight: 701.89 g/mol
• Exact Mass: 701.32
• IUPAC Name: N-[2-[2-[2-[(R)-cyclohexa-1,3-dien-1-yl-cyclohexyl-hydroxymethyl]-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
• SMILES: CN(CCNC(=O)c1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)CCc1cnc([C@](O)(C2=CC=CCC2)C2CCCCC2)o1
• InChI: InChI=1S/C38H47N5O6S/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/h2,4,8,12-17,23,28,32,39,44-45,48H,3,5-7,9-11,18-22,24H2,1H3,(H,40,46)(H,42,47)/t32-,38-/m0/s1
• InChIKey: CTPJVRAXSKQOIW-YAYIQTBWSA-N
• XLogP: 5.05
• TPSA: 163.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.89
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[(R)-cyclohexa-1,3-dien-1-yl-cyclohexyl-hydroxymethyl]-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)-cyclohexa-1,3-dien-1-yl-cyclohexyl-hydroxymethyl]-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 143732304) is N-[2-[2-[2-[(R)-cyclohexa-1,3-dien-1-yl-cyclohexyl-hydroxymethyl]-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)-cyclohexa-1,3-dien-1-yl-cyclohexyl-hydroxymethyl]-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)-cyclohexa-1,3-dien-1-yl-cyclohexyl-hydroxymethyl]-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)(C2=CC=CCC2)C2CCCCC2)o1.

What is the InChIKey of N-[2-[2-[2-[(R)-cyclohexa-1,3-dien-1-yl-cyclohexyl-hydroxymethyl]-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 CTPJVRAXSKQOIW-YAYIQTBWSA-N. The full InChI is InChI=1S/C38H47N5O6S/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/h2,4,8,12-17,23,28,32,39,44-45,48H,3,5-7,9-11,18-22,24H2,1H3,(H,40,46)(H,42,47)/t32-,38-/m0/s1.

What are the key properties of N-[2-[2-[2-[(R)-cyclohexa-1,3-dien-1-yl-cyclohexyl-hydroxymethyl]-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)-cyclohexa-1,3-dien-1-yl-cyclohexyl-hydroxymethyl]-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 701.89 g/mol, XLogP of 5.05, 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)-cyclohexa-1,3-dien-1-yl-cyclohexyl-hydroxymethyl]-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 143732304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).