[4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone

C32H35N5O3 — CID 59144269

IUPAC[4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone
SMILESCc1cc(-c2cccc3nc(Nc4ccc(N5CCN(C6CC6)CC5)cc4)oc23)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C32H35N5O3/c1-22-21-23(5-12-27(22)31(38)37-17-19-39-20-18-37)28-3-2-4-29-30(28)40-32(34-29)33-24-6-8-25(9-7-24)35-13-15-36(16-14-35)26-10-11-26/h2-9,12,21,26H,10-11,13-20H2,1H3,(H,33,34)
InChIKeyLMUAGWHSPUFRRA-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.30
Rot. Bonds6

About [4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone

[4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone (PubChem CID 59144269) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is [4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone
PubChem CID59144269
Molecular FormulaC32H35N5O3
Molecular Weight537.66 g/mol
Exact Mass537.27
IUPAC Name[4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone
SMILESCc1cc(-c2cccc3nc(Nc4ccc(N5CCN(C6CC6)CC5)cc4)oc23)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C32H35N5O3/c1-22-21-23(5-12-27(22)31(38)37-17-19-39-20-18-37)28-3-2-4-29-30(28)40-32(34-29)33-24-6-8-25(9-7-24)35-13-15-36(16-14-35)26-10-11-26/h2-9,12,21,26H,10-11,13-20H2,1H3,(H,33,34)
InChIKeyLMUAGWHSPUFRRA-UHFFFAOYSA-N
XLogP5.30
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4-[[7-[3-methyl-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 59144311
[4-[2-[4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylanilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone
CID 59144237
2-[4-[2-[4-(4-cyclopropylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]phenyl]-2-methyl-1-morpholin-4-ylpropan-1-one
CID 59144219
N,N-dimethyl-4-[[7-[4-(morpholine-4-carbonyl)phenyl]-1,3-benzoxazol-2-yl]amino]benzamide
CID 46880739
7-(3-methoxyphenyl)-N-(4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine
CID 24801484
[2-methyl-4-[3-(4-morpholin-4-ylphenyl)quinoxalin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 59392747
[4-[2-[4-(4-ethylpiperazin-1-yl)-3-methylanilino]-1,3-benzoxazol-7-yl]-2,6-difluorophenyl]-morpholin-4-ylmethanone
CID 59144249
4-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-1,3-benzoxazol-2-yl]amino]-N,2-dimethylbenzamide
CID 46865430
2-[4-[2-(4-methylsulfonylanilino)-1,3-benzoxazol-7-yl]phenyl]-1-morpholin-4-ylethanone
CID 67458919
N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine
CID 67457233
N-(2-hydroxyethyl)-4-[[7-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]-1,3-benzoxazol-2-yl]amino]benzamide
CID 71122857
7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-(3-methyl-4-morpholin-4-ylphenyl)-1,3-benzoxazol-2-amine
CID 59144244

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone (CID 59144269) is [4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone is Cc1cc(-c2cccc3nc(Nc4ccc(N5CCN(C6CC6)CC5)cc4)oc23)ccc1C(=O)N1CCOCC1.
What is the InChIKey of [4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone?
The InChIKey is LMUAGWHSPUFRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-22-21-23(5-12-27(22)31(38)37-17-19-39-20-18-37)28-3-2-4-29-30(28)40-32(34-29)33-24-6-8-25(9-7-24)35-13-15-36(16-14-35)26-10-11-26/h2-9,12,21,26H,10-11,13-20H2,1H3,(H,33,34).
What are the key properties of [4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone?
[4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone has a molecular weight of 537.66 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-cyclopropylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]-2-methylphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 59144269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).