N-[1-[[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]amino]-1-oxo-4-phenylpentan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide;ethane

C34H33ClN4O4 — CID 142831945

IUPACN-[1-[[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]amino]-1-oxo-4-phenylpentan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide;ethane
SMILESCC.CC(CC(NC(=O)c1ccc(-c2ccccc2Cl)nc1)C(=O)NCC(=O)c1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C32H27ClN4O4.C2H6/c1-20(21-9-3-2-4-10-21)17-27(31(40)35-19-28(38)32-37-26-13-7-8-14-29(26)41-32)36-30(39)22-15-16-25(34-18-22)23-11-5-6-12-24(23)33;1-2/h2-16,18,20,27H,17,19H2,1H3,(H,35,40)(H,36,39);1-2H3
InChIKeyISPBDTOYNILOCV-UHFFFAOYSA-N
MW597.12 g/mol
LogP6.86
Rot. Bonds10

About N-[1-[[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]amino]-1-oxo-4-phenylpentan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide;ethane

N-[1-[[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]amino]-1-oxo-4-phenylpentan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide;ethane (PubChem CID 142831945) has the molecular formula C34H33ClN4O4 and a molecular weight of 597.12 g/mol. Its IUPAC name is N-[1-[[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]amino]-1-oxo-4-phenylpentan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide;ethane.

Molecular Properties

Compound NameN-[1-[[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]amino]-1-oxo-4-phenylpentan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide;ethane
PubChem CID142831945
Molecular FormulaC34H33ClN4O4
Molecular Weight597.12 g/mol
Exact Mass596.22
IUPAC NameN-[1-[[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]amino]-1-oxo-4-phenylpentan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide;ethane
SMILESCC.CC(CC(NC(=O)c1ccc(-c2ccccc2Cl)nc1)C(=O)NCC(=O)c1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C32H27ClN4O4.C2H6/c1-20(21-9-3-2-4-10-21)17-27(31(40)35-19-28(38)32-37-26-13-7-8-14-29(26)41-32)36-30(39)22-15-16-25(34-18-22)23-11-5-6-12-24(23)33;1-2/h2-16,18,20,27H,17,19H2,1H3,(H,35,40)(H,36,39);1-2H3
InChIKeyISPBDTOYNILOCV-UHFFFAOYSA-N
XLogP6.86
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.12
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R,4S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-4-phenylpentan-2-yl]-4-(2-chlorophenyl)benzamide;N-[(2S,4S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-4-phenylpentan-2-yl]-4-(2-chlorophenyl)benzamide
CID 159035593
N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-fluoro-4-phenylbutanamide
CID 142191483
N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;4-bromo-N-pent-4-yn-2-ylbenzamide;ethane
CID 143121080
N-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide
CID 91173336
N-[(2S)-1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 35781286
6-(2-chlorophenyl)-N-[(2S)-1-[(4-cyano-1-ethylpiperidin-4-yl)amino]-3-(2,6-difluorophenyl)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 67070188
N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene
CID 142192293
2-chloro-N-(1-phenylethyl)-1,3-benzoxazole-5-carboxamide
CID 133167282
6-(2-chlorophenyl)-N-[(2-chloro-4-sulfamoylphenyl)methyl]pyridine-3-carboxamide
CID 143530829
3-(1,3-benzoxazol-2-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 100510503
(2R)-N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-3-[[2-(difluoromethoxy)phenyl]methylsulfonyl]-2-[1-(methanesulfonamido)ethylideneamino]propanamide;ethane
CID 143073741
N-[(2S)-1-[cyano(methyl)amino]-4-(2-methoxyphenyl)-1-oxopentan-2-yl]-6-(2,6-dichlorophenyl)pyridine-3-carboxamide
CID 87912898

Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]amino]-1-oxo-4-phenylpentan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide;ethane?
The IUPAC name of N-[1-[[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]amino]-1-oxo-4-phenylpentan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide;ethane (CID 142831945) is N-[1-[[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]amino]-1-oxo-4-phenylpentan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide;ethane.
What is the SMILES notation for N-[1-[[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]amino]-1-oxo-4-phenylpentan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide;ethane?
The canonical SMILES for N-[1-[[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]amino]-1-oxo-4-phenylpentan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide;ethane is CC.CC(CC(NC(=O)c1ccc(-c2ccccc2Cl)nc1)C(=O)NCC(=O)c1nc2ccccc2o1)c1ccccc1.
What is the InChIKey of N-[1-[[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]amino]-1-oxo-4-phenylpentan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide;ethane?
The InChIKey is ISPBDTOYNILOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN4O4.C2H6/c1-20(21-9-3-2-4-10-21)17-27(31(40)35-19-28(38)32-37-26-13-7-8-14-29(26)41-32)36-30(39)22-15-16-25(34-18-22)23-11-5-6-12-24(23)33;1-2/h2-16,18,20,27H,17,19H2,1H3,(H,35,40)(H,36,39);1-2H3.
What are the key properties of N-[1-[[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]amino]-1-oxo-4-phenylpentan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide;ethane?
N-[1-[[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]amino]-1-oxo-4-phenylpentan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide;ethane has a molecular weight of 597.12 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]amino]-1-oxo-4-phenylpentan-2-yl]-6-(2-chlorophenyl)pyridine-3-carboxamide;ethane is sourced from PubChem (CID 142831945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).