N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chloro-4-methoxybenzamide

C25H23ClN2O3 — CID 27235945

IUPACN-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chloro-4-methoxybenzamide
SMILESCC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(OC)c(Cl)c4)c3)nc2c1
InChIInChI=1S/C25H23ClN2O3/c1-4-15(2)16-8-11-23-21(14-16)28-25(31-23)18-6-5-7-19(12-18)27-24(29)17-9-10-22(30-3)20(26)13-17/h5-15H,4H2,1-3H3,(H,27,29)/t15-/m0/s1
InChIKeyDOMFMCIZBZRQQJ-HNNXBMFYSA-N
MW434.92 g/mol
LogP6.92
Rot. Bonds6

About N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chloro-4-methoxybenzamide

N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chloro-4-methoxybenzamide (PubChem CID 27235945) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chloro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chloro-4-methoxybenzamide
PubChem CID27235945
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC NameN-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chloro-4-methoxybenzamide
SMILESCC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(OC)c(Cl)c4)c3)nc2c1
InChIInChI=1S/C25H23ClN2O3/c1-4-15(2)16-8-11-23-21(14-16)28-25(31-23)18-6-5-7-19(12-18)27-24(29)17-9-10-22(30-3)20(26)13-17/h5-15H,4H2,1-3H3,(H,27,29)/t15-/m0/s1
InChIKeyDOMFMCIZBZRQQJ-HNNXBMFYSA-N
XLogP6.92
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chlorobenzamide
CID 7596290
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethylbenzamide
CID 40615869
3-bromo-N-[[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 98095987
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-methylbenzamide
CID 40613949
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 92847447
N-[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5065867
N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-4-methoxybenzamide
CID 26019347
N-[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-chloro-4-methylbenzamide
CID 4633720
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2,2-diphenylacetamide
CID 27235892
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 27235913
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-1-benzofuran-2-carboxamide
CID 40615868
3-bromo-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3361312

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chloro-4-methoxybenzamide?
The IUPAC name of N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chloro-4-methoxybenzamide (CID 27235945) is N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chloro-4-methoxybenzamide.
What is the SMILES notation for N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chloro-4-methoxybenzamide?
The canonical SMILES for N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chloro-4-methoxybenzamide is CC[C@H](C)c1ccc2oc(-c3cccc(NC(=O)c4ccc(OC)c(Cl)c4)c3)nc2c1.
What is the InChIKey of N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chloro-4-methoxybenzamide?
The InChIKey is DOMFMCIZBZRQQJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-4-15(2)16-8-11-23-21(14-16)28-25(31-23)18-6-5-7-19(12-18)27-24(29)17-9-10-22(30-3)20(26)13-17/h5-15H,4H2,1-3H3,(H,27,29)/t15-/m0/s1.
What are the key properties of N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chloro-4-methoxybenzamide?
N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chloro-4-methoxybenzamide has a molecular weight of 434.92 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-chloro-4-methoxybenzamide is sourced from PubChem (CID 27235945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).