(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide

C24H29FN4O2 — CID 11396148

IUPAC(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide
SMILESO=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIInChI=1S/C24H29FN4O2/c25-18-10-12-19(13-11-18)26-14-15-27-23(30)21(16-17-6-2-1-3-7-17)29-24-28-20-8-4-5-9-22(20)31-24/h4-5,8-13,17,21,26H,1-3,6-7,14-16H2,(H,27,30)(H,28,29)/t21-/m0/s1
InChIKeyXIDFWMRZYZJKKT-NRFANRHFSA-N
MW424.52 g/mol
LogP4.95
Rot. Bonds9

About (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide

(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide (PubChem CID 11396148) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide
PubChem CID11396148
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide
SMILESO=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIInChI=1S/C24H29FN4O2/c25-18-10-12-19(13-11-18)26-14-15-27-23(30)21(16-17-6-2-1-3-7-17)29-24-28-20-8-4-5-9-22(20)31-24/h4-5,8-13,17,21,26H,1-3,6-7,14-16H2,(H,27,30)(H,28,29)/t21-/m0/s1
InChIKeyXIDFWMRZYZJKKT-NRFANRHFSA-N
XLogP4.95
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ontazolast
CID 71458
2-(Piperazin-1-yl)-1,3-benzoxazole
CID 647818
2-(1,3-Benzoxazol-2-ylamino)-5-spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclopentane]one
CID 664331
(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
N-phenyl-1,3-benzoxazol-2-amine
CID 243391
N-methyl-1,3-benzoxazol-2-amine
CID 590605
(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-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11294094

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide?
The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide (CID 11396148) is (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide?
The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide is O=C(NCCNc1ccc(F)cc1)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1.
What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide?
The InChIKey is XIDFWMRZYZJKKT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29FN4O2/c25-18-10-12-19(13-11-18)26-14-15-27-23(30)21(16-17-6-2-1-3-7-17)29-24-28-20-8-4-5-9-22(20)31-24/h4-5,8-13,17,21,26H,1-3,6-7,14-16H2,(H,27,30)(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide?
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide has a molecular weight of 424.52 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-fluoroanilino)ethyl]propanamide is sourced from PubChem (CID 11396148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).