(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'}

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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).