N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C34H42F6N4O5S — CID 159379735

IUPACN-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCC(C)(Cc1ccccc1)NCCC(=O)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H42N4O3S.C4F6O2/c1-30(2,21-22-9-5-3-6-10-22)32-18-16-26(36)34(24-11-7-4-8-12-24)20-19-31-17-15-23-13-14-25(35)27-28(23)38-29(37)33-27;5-3(6,7)1(11)2(12)4(8,9)10/h3,5-6,9-10,13-14,24,31-32,35H,4,7-8,11-12,15-21H2,1-2H3,(H,33,37);
InChIKeyLKTHTNHKDZCASX-UHFFFAOYSA-N
MW732.79 g/mol
LogP5.84
Rot. Bonds14

About N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159379735) has the molecular formula C34H42F6N4O5S and a molecular weight of 732.79 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound NameN-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID159379735
Molecular FormulaC34H42F6N4O5S
Molecular Weight732.79 g/mol
Exact Mass732.28
IUPAC NameN-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCC(C)(Cc1ccccc1)NCCC(=O)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C30H42N4O3S.C4F6O2/c1-30(2,21-22-9-5-3-6-10-22)32-18-16-26(36)34(24-11-7-4-8-12-24)20-19-31-17-15-23-13-14-25(35)27-28(23)38-29(37)33-27;5-3(6,7)1(11)2(12)4(8,9)10/h3,5-6,9-10,13-14,24,31-32,35H,4,7-8,11-12,15-21H2,1-2H3,(H,33,37);
InChIKeyLKTHTNHKDZCASX-UHFFFAOYSA-N
XLogP5.84
TPSA131.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.79
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157302456
N-cyclohexyl-3-[2-(3,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 87354516
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]-N-propan-2-ylpropanamide
CID 69094555
N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
CID 59263892
N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[[(2S)-2-phenylpropyl]amino]propanamide
CID 24968206
3-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 87354350
N-cycloheptyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-(4-methylphenyl)ethylamino]propanamide
CID 67318158
N-cycloheptyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 87354398
N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 87354761
N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-(2-phenylethylamino)-N-(thian-4-yl)propanamide
CID 59263873
N-benzyl-4-[2-[[3-[cycloheptyl-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]amino]-3-oxopropyl]amino]ethyl]benzamide
CID 59263887
bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
CID 161314487

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159379735) is N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CC(C)(Cc1ccccc1)NCCC(=O)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is LKTHTNHKDZCASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3S.C4F6O2/c1-30(2,21-22-9-5-3-6-10-22)32-18-16-26(36)34(24-11-7-4-8-12-24)20-19-31-17-15-23-13-14-25(35)27-28(23)38-29(37)33-27;5-3(6,7)1(11)2(12)4(8,9)10/h3,5-6,9-10,13-14,24,31-32,35H,4,7-8,11-12,15-21H2,1-2H3,(H,33,37);.
What are the key properties of N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 732.79 g/mol, XLogP of 5.84, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159379735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).