[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone

C30H33N5O3 — CID 46880784

IUPAC[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(-c2cccc3nc(Nc4ccc(N5CCN(C)CC5)cc4)oc23)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C30H33N5O3/c1-21-20-22(6-11-25(21)29(36)35-16-18-37-19-17-35)26-4-3-5-27-28(26)38-30(32-27)31-23-7-9-24(10-8-23)34-14-12-33(2)13-15-34/h3-11,20H,12-19H2,1-2H3,(H,31,32)
InChIKeyLFIZDKRIFIBADR-UHFFFAOYSA-N
MW511.63 g/mol
LogP4.77
Rot. Bonds5

About [2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone

[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 46880784) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is [2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID46880784
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone
SMILESCc1cc(-c2cccc3nc(Nc4ccc(N5CCN(C)CC5)cc4)oc23)ccc1C(=O)N1CCOCC1
InChIInChI=1S/C30H33N5O3/c1-21-20-22(6-11-25(21)29(36)35-16-18-37-19-17-35)26-4-3-5-27-28(26)38-30(32-27)31-23-7-9-24(10-8-23)34-14-12-33(2)13-15-34/h3-11,20H,12-19H2,1-2H3,(H,31,32)
InChIKeyLFIZDKRIFIBADR-UHFFFAOYSA-N
XLogP4.77
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.77
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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Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone (CID 46880784) is [2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone is Cc1cc(-c2cccc3nc(Nc4ccc(N5CCN(C)CC5)cc4)oc23)ccc1C(=O)N1CCOCC1.
What is the InChIKey of [2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is LFIZDKRIFIBADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-21-20-22(6-11-25(21)29(36)35-16-18-37-19-17-35)26-4-3-5-27-28(26)38-30(32-27)31-23-7-9-24(10-8-23)34-14-12-33(2)13-15-34/h3-11,20H,12-19H2,1-2H3,(H,31,32).
What are the key properties of [2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone?
[2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 511.63 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-benzoxazol-7-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 46880784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).