7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1,3-benzoxazol-2-amine

C31H36FN5O3S — CID 59144248

IUPAC7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1,3-benzoxazol-2-amine
SMILESCCN1CCN(c2ccc(Nc3nc4cccc(-c5ccc(CN6CCS(=O)(=O)CC6)c(F)c5)c4o3)cc2C)CC1
InChIInChI=1S/C31H36FN5O3S/c1-3-35-11-13-37(14-12-35)29-10-9-25(19-22(29)2)33-31-34-28-6-4-5-26(30(28)40-31)23-7-8-24(27(32)20-23)21-36-15-17-41(38,39)18-16-36/h4-10,19-20H,3,11-18,21H2,1-2H3,(H,33,34)
InChIKeyNDIYTBVOIZGETH-UHFFFAOYSA-N
MW577.73 g/mol
LogP5.06
Rot. Bonds7

About 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1,3-benzoxazol-2-amine

7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1,3-benzoxazol-2-amine (PubChem CID 59144248) has the molecular formula C31H36FN5O3S and a molecular weight of 577.73 g/mol. Its IUPAC name is 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1,3-benzoxazol-2-amine
PubChem CID59144248
Molecular FormulaC31H36FN5O3S
Molecular Weight577.73 g/mol
Exact Mass577.25
IUPAC Name7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1,3-benzoxazol-2-amine
SMILESCCN1CCN(c2ccc(Nc3nc4cccc(-c5ccc(CN6CCS(=O)(=O)CC6)c(F)c5)c4o3)cc2C)CC1
InChIInChI=1S/C31H36FN5O3S/c1-3-35-11-13-37(14-12-35)29-10-9-25(19-22(29)2)33-31-34-28-6-4-5-26(30(28)40-31)23-7-8-24(27(32)20-23)21-36-15-17-41(38,39)18-16-36/h4-10,19-20H,3,11-18,21H2,1-2H3,(H,33,34)
InChIKeyNDIYTBVOIZGETH-UHFFFAOYSA-N
XLogP5.06
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1,3-benzoxazol-2-amine (CID 59144248) is 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1,3-benzoxazol-2-amine is CCN1CCN(c2ccc(Nc3nc4cccc(-c5ccc(CN6CCS(=O)(=O)CC6)c(F)c5)c4o3)cc2C)CC1.
What is the InChIKey of 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1,3-benzoxazol-2-amine?
The InChIKey is NDIYTBVOIZGETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O3S/c1-3-35-11-13-37(14-12-35)29-10-9-25(19-22(29)2)33-31-34-28-6-4-5-26(30(28)40-31)23-7-8-24(27(32)20-23)21-36-15-17-41(38,39)18-16-36/h4-10,19-20H,3,11-18,21H2,1-2H3,(H,33,34).
What are the key properties of 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1,3-benzoxazol-2-amine?
7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1,3-benzoxazol-2-amine has a molecular weight of 577.73 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3-fluorophenyl]-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 59144248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).