3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(2-methylphenyl)ethyl]amino]propanamide

C29H40N4O3S — CID 67319232

IUPAC3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(2-methylphenyl)ethyl]amino]propanamide
SMILESCc1ccccc1CCN(CCC(N)=O)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
InChIInChI=1S/C29H40N4O3S/c1-21-7-5-6-8-22(21)13-16-32(17-15-26(30)35)19-20-33(24-9-3-2-4-10-24)18-14-23-11-12-25(34)27-28(23)37-29(36)31-27/h5-8,11-12,24,34H,2-4,9-10,13-20H2,1H3,(H2,30,35)(H,31,36)
InChIKeyGNWLGRFPNMCVEO-UHFFFAOYSA-N
MW524.73 g/mol
LogP4.20
Rot. Bonds13

About 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(2-methylphenyl)ethyl]amino]propanamide

3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(2-methylphenyl)ethyl]amino]propanamide (PubChem CID 67319232) has the molecular formula C29H40N4O3S and a molecular weight of 524.73 g/mol. Its IUPAC name is 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(2-methylphenyl)ethyl]amino]propanamide.

Molecular Properties

Compound Name3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(2-methylphenyl)ethyl]amino]propanamide
PubChem CID67319232
Molecular FormulaC29H40N4O3S
Molecular Weight524.73 g/mol
Exact Mass524.28
IUPAC Name3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(2-methylphenyl)ethyl]amino]propanamide
SMILESCc1ccccc1CCN(CCC(N)=O)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
InChIInChI=1S/C29H40N4O3S/c1-21-7-5-6-8-22(21)13-16-32(17-15-26(30)35)19-20-33(24-9-3-2-4-10-24)18-14-23-11-12-25(34)27-28(23)37-29(36)31-27/h5-8,11-12,24,34H,2-4,9-10,13-20H2,1H3,(H2,30,35)(H,31,36)
InChIKeyGNWLGRFPNMCVEO-UHFFFAOYSA-N
XLogP4.20
TPSA102.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.73
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(2-methylphenyl)ethyl]amino]propanamide?
The IUPAC name of 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(2-methylphenyl)ethyl]amino]propanamide (CID 67319232) is 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(2-methylphenyl)ethyl]amino]propanamide.
What is the SMILES notation for 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(2-methylphenyl)ethyl]amino]propanamide?
The canonical SMILES for 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(2-methylphenyl)ethyl]amino]propanamide is Cc1ccccc1CCN(CCC(N)=O)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1.
What is the InChIKey of 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(2-methylphenyl)ethyl]amino]propanamide?
The InChIKey is GNWLGRFPNMCVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3S/c1-21-7-5-6-8-22(21)13-16-32(17-15-26(30)35)19-20-33(24-9-3-2-4-10-24)18-14-23-11-12-25(34)27-28(23)37-29(36)31-27/h5-8,11-12,24,34H,2-4,9-10,13-20H2,1H3,(H2,30,35)(H,31,36).
What are the key properties of 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(2-methylphenyl)ethyl]amino]propanamide?
3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(2-methylphenyl)ethyl]amino]propanamide has a molecular weight of 524.73 g/mol, XLogP of 4.20, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[2-(2-methylphenyl)ethyl]amino]propanamide is sourced from PubChem (CID 67319232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).