N-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide

C26H22ClN3O4 — CID 91173336

IUPACN-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide
SMILESCC[C@H](NC(=O)CNC(=O)c1ccc(-c2cccc(Cl)c2)cc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C26H22ClN3O4/c1-2-20(24(32)26-30-21-8-3-4-9-22(21)34-26)29-23(31)15-28-25(33)17-12-10-16(11-13-17)18-6-5-7-19(27)14-18/h3-14,20H,2,15H2,1H3,(H,28,33)(H,29,31)/t20-/m0/s1
InChIKeyXHDSAYVFLYWVPG-FQEVSTJZSA-N
MW475.93 g/mol
LogP4.66
Rot. Bonds8

About N-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide

N-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide (PubChem CID 91173336) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is N-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide
PubChem CID91173336
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC NameN-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide
SMILESCC[C@H](NC(=O)CNC(=O)c1ccc(-c2cccc(Cl)c2)cc1)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C26H22ClN3O4/c1-2-20(24(32)26-30-21-8-3-4-9-22(21)34-26)29-23(31)15-28-25(33)17-12-10-16(11-13-17)18-6-5-7-19(27)14-18/h3-14,20H,2,15H2,1H3,(H,28,33)(H,29,31)/t20-/m0/s1
InChIKeyXHDSAYVFLYWVPG-FQEVSTJZSA-N
XLogP4.66
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
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CID 91178199
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CID 11533782
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CID 95786459
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N-[2-[1-(1-benzofuran-2-yl)ethylamino]-2-oxoethyl]-4-fluorobenzamide
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(2S,4R)-1-acetyl-N-[1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]-4-phenoxypyrrolidine-2-carboxamide
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2-[3-(3-chlorophenyl)phenyl]-1,3-benzoxazole
CID 166583056
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CID 11612144
N-[(2S)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-1-oxo-3-trimethylsilylpropan-2-yl]morpholine-4-carboxamide
CID 11190399

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide?
The IUPAC name of N-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide (CID 91173336) is N-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide.
What is the SMILES notation for N-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide?
The canonical SMILES for N-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide is CC[C@H](NC(=O)CNC(=O)c1ccc(-c2cccc(Cl)c2)cc1)C(=O)c1nc2ccccc2o1.
What is the InChIKey of N-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide?
The InChIKey is XHDSAYVFLYWVPG-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-2-20(24(32)26-30-21-8-3-4-9-22(21)34-26)29-23(31)15-28-25(33)17-12-10-16(11-13-17)18-6-5-7-19(27)14-18/h3-14,20H,2,15H2,1H3,(H,28,33)(H,29,31)/t20-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide?
N-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide has a molecular weight of 475.93 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(3-chlorophenyl)benzamide is sourced from PubChem (CID 91173336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).