3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-1-phenylpropan-2-yl)amino]propanamide

C30H40F2N4O3S — CID 67319358

IUPAC3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-1-phenylpropan-2-yl)amino]propanamide
SMILESCC(C)(Cc1ccccc1)N(CCC(N)=O)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCC(F)(F)CC1
InChIInChI=1S/C30H40F2N4O3S/c1-29(2,20-21-6-4-3-5-7-21)36(17-13-25(33)38)19-18-35(23-10-14-30(31,32)15-11-23)16-12-22-8-9-24(37)26-27(22)40-28(39)34-26/h3-9,23,37H,10-20H2,1-2H3,(H2,33,38)(H,34,39)
InChIKeyYGRUBUWMYKYFPP-UHFFFAOYSA-N
MW574.74 g/mol
LogP4.92
Rot. Bonds13

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

3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-1-phenylpropan-2-yl)amino]propanamide (PubChem CID 67319358) has the molecular formula C30H40F2N4O3S and a molecular weight of 574.74 g/mol. Its IUPAC name is 3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-1-phenylpropan-2-yl)amino]propanamide.

Molecular Properties

Compound Name3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-1-phenylpropan-2-yl)amino]propanamide
PubChem CID67319358
Molecular FormulaC30H40F2N4O3S
Molecular Weight574.74 g/mol
Exact Mass574.28
IUPAC Name3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-1-phenylpropan-2-yl)amino]propanamide
SMILESCC(C)(Cc1ccccc1)N(CCC(N)=O)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCC(F)(F)CC1
InChIInChI=1S/C30H40F2N4O3S/c1-29(2,20-21-6-4-3-5-7-21)36(17-13-25(33)38)19-18-35(23-10-14-30(31,32)15-11-23)16-12-22-8-9-24(37)26-27(22)40-28(39)34-26/h3-9,23,37H,10-20H2,1-2H3,(H2,33,38)(H,34,39)
InChIKeyYGRUBUWMYKYFPP-UHFFFAOYSA-N
XLogP4.92
TPSA102.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.74
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-1-phenylpropan-2-yl)amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-1-phenylpropan-2-yl)amino]propanamide?
The IUPAC name of 3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-1-phenylpropan-2-yl)amino]propanamide (CID 67319358) is 3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-1-phenylpropan-2-yl)amino]propanamide.
What is the SMILES notation for 3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-1-phenylpropan-2-yl)amino]propanamide?
The canonical SMILES for 3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-1-phenylpropan-2-yl)amino]propanamide is CC(C)(Cc1ccccc1)N(CCC(N)=O)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCC(F)(F)CC1.
What is the InChIKey of 3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-1-phenylpropan-2-yl)amino]propanamide?
The InChIKey is YGRUBUWMYKYFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2N4O3S/c1-29(2,20-21-6-4-3-5-7-21)36(17-13-25(33)38)19-18-35(23-10-14-30(31,32)15-11-23)16-12-22-8-9-24(37)26-27(22)40-28(39)34-26/h3-9,23,37H,10-20H2,1-2H3,(H2,33,38)(H,34,39).
What are the key properties of 3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-1-phenylpropan-2-yl)amino]propanamide?
3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-1-phenylpropan-2-yl)amino]propanamide has a molecular weight of 574.74 g/mol, XLogP of 4.92, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-methyl-1-phenylpropan-2-yl)amino]propanamide is sourced from PubChem (CID 67319358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).