(2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide

C24H28ClFN4O2 — CID 11294094

IUPAC(2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide
SMILESO=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C24H28ClFN4O2/c25-17-6-11-22-20(15-17)29-24(32-22)30-21(14-16-4-2-1-3-5-16)23(31)28-13-12-27-19-9-7-18(26)8-10-19/h6-11,15-16,21,27H,1-5,12-14H2,(H,28,31)(H,29,30)/t21-/m0/s1
InChIKeyUVIURDAJPPTIKT-NRFANRHFSA-N
MW458.97 g/mol
LogP5.60
Rot. Bonds9

About (2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide

(2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide (PubChem CID 11294094) has the molecular formula C24H28ClFN4O2 and a molecular weight of 458.97 g/mol. Its IUPAC name is (2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide
PubChem CID11294094
Molecular FormulaC24H28ClFN4O2
Molecular Weight458.97 g/mol
Exact Mass458.19
IUPAC Name(2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide
SMILESO=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C24H28ClFN4O2/c25-17-6-11-22-20(15-17)29-24(32-22)30-21(14-16-4-2-1-3-5-16)23(31)28-13-12-27-19-9-7-18(26)8-10-19/h6-11,15-16,21,27H,1-5,12-14H2,(H,28,31)(H,29,30)/t21-/m0/s1
InChIKeyUVIURDAJPPTIKT-NRFANRHFSA-N
XLogP5.60
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-[(4-methoxyphenyl)amino]propan-2-yl]propanamide
CID 11155973
N~2~-1,3-Benzoxazol-2-YL-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-L-alaninamide
CID 6420159
(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11178623
(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11224927
ethyl (3S)-3-[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanamido]-4-(5-fluoro-2,3-dihydro-1H-indol-1-yl)butanoate
CID 11238468
(2S)-3-cyclohexyl-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11247716
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)propan-2-yl]propanamide
CID 11294227
(2S)-3-cyclohexyl-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11305296
(S)-2-(Benzooxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydro-indol-1-yl)-ethyl]-propionamide
CID 11316876
Heterocyclic arylaminoethyl amide, 12b
CID 11341599
(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,2-dimethyl-2,3-dihydro-1H-indol-1-yl)propan-2-yl]propanamide
CID 11353015
(3S)-3-[(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexylpropanamido]-4-(5-fluoro-2,3-dihydro-1H-indol-1-yl)butanoic acid
CID 11376188

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide?
The IUPAC name of (2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide (CID 11294094) is (2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide?
The canonical SMILES for (2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide is O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2cc(Cl)ccc2o1.
What is the InChIKey of (2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide?
The InChIKey is UVIURDAJPPTIKT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28ClFN4O2/c25-17-6-11-22-20(15-17)29-24(32-22)30-21(14-16-4-2-1-3-5-16)23(31)28-13-12-27-19-9-7-18(26)8-10-19/h6-11,15-16,21,27H,1-5,12-14H2,(H,28,31)(H,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide?
(2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide has a molecular weight of 458.97 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide is sourced from PubChem (CID 11294094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).