N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine

C30H34N4O3S — CID 67457233

IUPACN-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine
SMILESCc1cc(Nc2nc3cccc(-c4ccc(S(C)(=O)=O)c(C)c4C)c3o2)ccc1N1CCN(C2CC2)CC1
InChIInChI=1S/C30H34N4O3S/c1-19-18-22(8-12-27(19)34-16-14-33(15-17-34)23-9-10-23)31-30-32-26-7-5-6-25(29(26)37-30)24-11-13-28(38(4,35)36)21(3)20(24)2/h5-8,11-13,18,23H,9-10,14-17H2,1-4H3,(H,31,32)
InChIKeyPVPCWNMKBVBDJG-UHFFFAOYSA-N
MW530.69 g/mol
LogP5.85
Rot. Bonds6

About N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine

N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine (PubChem CID 67457233) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine
PubChem CID67457233
Molecular FormulaC30H34N4O3S
Molecular Weight530.69 g/mol
Exact Mass530.24
IUPAC NameN-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine
SMILESCc1cc(Nc2nc3cccc(-c4ccc(S(C)(=O)=O)c(C)c4C)c3o2)ccc1N1CCN(C2CC2)CC1
InChIInChI=1S/C30H34N4O3S/c1-19-18-22(8-12-27(19)34-16-14-33(15-17-34)23-9-10-23)31-30-32-26-7-5-6-25(29(26)37-30)24-11-13-28(38(4,35)36)21(3)20(24)2/h5-8,11-13,18,23H,9-10,14-17H2,1-4H3,(H,31,32)
InChIKeyPVPCWNMKBVBDJG-UHFFFAOYSA-N
XLogP5.85
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.69
LogP ≤ 55.85
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 N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine?
The IUPAC name of N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine (CID 67457233) is N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine is Cc1cc(Nc2nc3cccc(-c4ccc(S(C)(=O)=O)c(C)c4C)c3o2)ccc1N1CCN(C2CC2)CC1.
What is the InChIKey of N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine?
The InChIKey is PVPCWNMKBVBDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-19-18-22(8-12-27(19)34-16-14-33(15-17-34)23-9-10-23)31-30-32-26-7-5-6-25(29(26)37-30)24-11-13-28(38(4,35)36)21(3)20(24)2/h5-8,11-13,18,23H,9-10,14-17H2,1-4H3,(H,31,32).
What are the key properties of N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine?
N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine has a molecular weight of 530.69 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyclopropylpiperazin-1-yl)-3-methylphenyl]-7-(2,3-dimethyl-4-methylsulfonylphenyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 67457233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).