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

C25H32N4O3 — CID 6420159

IUPAC(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]propanamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1
InChIInChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKeyVFNWTXUFNNOQHD-QFIPXVFZSA-N
MW436.56 g/mol
LogP4.82
Rot. Bonds10

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

(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]propanamide (PubChem CID 6420159) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]propanamide
PubChem CID6420159
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]propanamide
SMILESCOc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1
InChIInChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1
InChIKeyVFNWTXUFNNOQHD-QFIPXVFZSA-N
XLogP4.82
TPSA88.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-methoxyanilino)ethyl]propanamide?
The IUPAC name of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]propanamide (CID 6420159) is (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]propanamide?
The canonical SMILES for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]propanamide is COc1ccc(NCCNC(=O)[C@H](CC2CCCCC2)Nc2nc3ccccc3o2)cc1.
What is the InChIKey of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]propanamide?
The InChIKey is VFNWTXUFNNOQHD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]propanamide?
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]propanamide has a molecular weight of 436.56 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[2-(4-methoxyanilino)ethyl]propanamide is sourced from PubChem (CID 6420159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).