(2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide

C24H21ClN2O3 — CID 92771917

IUPAC(2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide
SMILESC[C@H](Oc1ccccc1)C(=O)N(Cc1ccccc1)Cc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C24H21ClN2O3/c1-17(29-20-10-6-3-7-11-20)24(28)27(15-18-8-4-2-5-9-18)16-23-26-21-14-19(25)12-13-22(21)30-23/h2-14,17H,15-16H2,1H3/t17-/m0/s1
InChIKeyRDKDSFWTJBNSJP-KRWDZBQOSA-N
MW420.90 g/mol
LogP5.48
Rot. Bonds7

About (2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide

(2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide (PubChem CID 92771917) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is (2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide
PubChem CID92771917
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC Name(2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide
SMILESC[C@H](Oc1ccccc1)C(=O)N(Cc1ccccc1)Cc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C24H21ClN2O3/c1-17(29-20-10-6-3-7-11-20)24(28)27(15-18-8-4-2-5-9-18)16-23-26-21-14-19(25)12-13-22(21)30-23/h2-14,17H,15-16H2,1H3/t17-/m0/s1
InChIKeyRDKDSFWTJBNSJP-KRWDZBQOSA-N
XLogP5.48
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.90
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]-2-phenylmethoxyacetamide
CID 46100609
N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-fluorobenzamide
CID 46099550
N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,4-difluorobenzamide
CID 46099551
N-benzyl-2-(3-chlorophenoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135738162
N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-propylsulfanylpyridine-3-carboxamide
CID 46100597
6-chloro-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(3-chlorophenyl)methyl]pyridine-3-carboxamide
CID 46099567
(2R)-N-[(4-methoxyphenyl)methyl]-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-2-phenylbutanamide
CID 92772681
3-chloro-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-N-[(4-methylphenyl)methyl]benzamide
CID 46100582
N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]-N-[(4-methylphenyl)methyl]-2-phenylacetamide
CID 46099522
N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-3,5-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 46100598
(2S)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-ethyl-2-phenoxypropanamide
CID 8874772
[2-[(4-methoxyphenyl)methyl-[(5-methyl-1,3-benzoxazol-2-yl)methyl]amino]-2-oxo-1-phenylethyl] acetate
CID 46100578

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide?
The IUPAC name of (2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide (CID 92771917) is (2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide.
What is the SMILES notation for (2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide?
The canonical SMILES for (2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide is C[C@H](Oc1ccccc1)C(=O)N(Cc1ccccc1)Cc1nc2cc(Cl)ccc2o1.
What is the InChIKey of (2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide?
The InChIKey is RDKDSFWTJBNSJP-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-17(29-20-10-6-3-7-11-20)24(28)27(15-18-8-4-2-5-9-18)16-23-26-21-14-19(25)12-13-22(21)30-23/h2-14,17H,15-16H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide?
(2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide has a molecular weight of 420.90 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-2-phenoxypropanamide is sourced from PubChem (CID 92771917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).