N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide

C29H37F2N3O3S — CID 59158070

IUPACN-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
SMILESO=C(CCNCCc1cccc(F)c1F)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
InChIInChI=1S/C29H37F2N3O3S/c30-23-12-7-9-20(26(23)31)15-17-32-18-16-25(36)34(22-10-4-1-5-11-22)19-6-2-3-8-21-13-14-24(35)27-28(21)38-29(37)33-27/h7,9,12-14,22,32,35H,1-6,8,10-11,15-19H2,(H,33,37)
InChIKeyCFFGGYJKQHBVLJ-UHFFFAOYSA-N
MW545.70 g/mol
LogP5.67
Rot. Bonds13

About N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide

N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide (PubChem CID 59158070) has the molecular formula C29H37F2N3O3S and a molecular weight of 545.70 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
PubChem CID59158070
Molecular FormulaC29H37F2N3O3S
Molecular Weight545.70 g/mol
Exact Mass545.25
IUPAC NameN-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide
SMILESO=C(CCNCCc1cccc(F)c1F)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
InChIInChI=1S/C29H37F2N3O3S/c30-23-12-7-9-20(26(23)31)15-17-32-18-16-25(36)34(22-10-4-1-5-11-22)19-6-2-3-8-21-13-14-24(35)27-28(21)38-29(37)33-27/h7,9,12-14,22,32,35H,1-6,8,10-11,15-19H2,(H,33,37)
InChIKeyCFFGGYJKQHBVLJ-UHFFFAOYSA-N
XLogP5.67
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.70
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The IUPAC name of N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide (CID 59158070) is N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The canonical SMILES for N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide is O=C(CCNCCc1cccc(F)c1F)N(CCCCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
The InChIKey is CFFGGYJKQHBVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N3O3S/c30-23-12-7-9-20(26(23)31)15-17-32-18-16-25(36)34(22-10-4-1-5-11-22)19-6-2-3-8-21-13-14-24(35)27-28(21)38-29(37)33-27/h7,9,12-14,22,32,35H,1-6,8,10-11,15-19H2,(H,33,37).
What are the key properties of N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide?
N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide has a molecular weight of 545.70 g/mol, XLogP of 5.67, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[5-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)pentyl]propanamide is sourced from PubChem (CID 59158070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).