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

C28H36F2N4O3S — CID 67317760

IUPAC3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-phenylethyl)amino]propanamide
SMILESNC(=O)CCN(CCc1ccccc1)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCC(F)(F)CC1
InChIInChI=1S/C28H36F2N4O3S/c29-28(30)13-8-22(9-14-28)34(17-11-21-6-7-23(35)25-26(21)38-27(37)32-25)19-18-33(16-12-24(31)36)15-10-20-4-2-1-3-5-20/h1-7,22,35H,8-19H2,(H2,31,36)(H,32,37)
InChIKeyTUCYVZBUZQWSAM-UHFFFAOYSA-N
MW546.68 g/mol
LogP4.14
Rot. Bonds13

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

3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-phenylethyl)amino]propanamide (PubChem CID 67317760) has the molecular formula C28H36F2N4O3S and a molecular weight of 546.68 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-phenylethyl)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-phenylethyl)amino]propanamide
PubChem CID67317760
Molecular FormulaC28H36F2N4O3S
Molecular Weight546.68 g/mol
Exact Mass546.25
IUPAC Name3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-phenylethyl)amino]propanamide
SMILESNC(=O)CCN(CCc1ccccc1)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCC(F)(F)CC1
InChIInChI=1S/C28H36F2N4O3S/c29-28(30)13-8-22(9-14-28)34(17-11-21-6-7-23(35)25-26(21)38-27(37)32-25)19-18-33(16-12-24(31)36)15-10-20-4-2-1-3-5-20/h1-7,22,35H,8-19H2,(H2,31,36)(H,32,37)
InChIKeyTUCYVZBUZQWSAM-UHFFFAOYSA-N
XLogP4.14
TPSA102.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 54.14
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-phenylethyl)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-phenylethyl)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-phenylethyl)amino]propanamide (CID 67317760) is 3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-phenylethyl)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-phenylethyl)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-phenylethyl)amino]propanamide is NC(=O)CCN(CCc1ccccc1)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-phenylethyl)amino]propanamide?
The InChIKey is TUCYVZBUZQWSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O3S/c29-28(30)13-8-22(9-14-28)34(17-11-21-6-7-23(35)25-26(21)38-27(37)32-25)19-18-33(16-12-24(31)36)15-10-20-4-2-1-3-5-20/h1-7,22,35H,8-19H2,(H2,31,36)(H,32,37).
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-phenylethyl)amino]propanamide?
3-[2-[(4,4-difluorocyclohexyl)-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-(2-phenylethyl)amino]propanamide has a molecular weight of 546.68 g/mol, XLogP of 4.14, 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-phenylethyl)amino]propanamide is sourced from PubChem (CID 67317760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).