N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfinyl-1-(oxolan-3-ylmethyl)piperazin-2-yl]aniline

C26H32FN7O2S — CID 168961461

IUPACN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfinyl-1-(oxolan-3-ylmethyl)piperazin-2-yl]aniline
SMILES[H]/N=C/c1cc(C2CN(S(=O)c3cnn(C)n3)CCN2CC2CCOC2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C26H32FN7O2S/c1-18-11-24(30-22-5-3-21(27)4-6-22)20(13-28)12-23(18)25-16-34(37(35)26-14-29-32(2)31-26)9-8-33(25)15-19-7-10-36-17-19/h3-6,11-14,19,25,28,30H,7-10,15-17H2,1-2H3/b28-13+
InChIKeyDUWVMKVNPKQNCQ-XODNFHPESA-N
MW525.65 g/mol
LogP3.42
Rot. Bonds8

About N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfinyl-1-(oxolan-3-ylmethyl)piperazin-2-yl]aniline

N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfinyl-1-(oxolan-3-ylmethyl)piperazin-2-yl]aniline (PubChem CID 168961461) has the molecular formula C26H32FN7O2S and a molecular weight of 525.65 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfinyl-1-(oxolan-3-ylmethyl)piperazin-2-yl]aniline.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfinyl-1-(oxolan-3-ylmethyl)piperazin-2-yl]aniline
PubChem CID168961461
Molecular FormulaC26H32FN7O2S
Molecular Weight525.65 g/mol
Exact Mass525.23
IUPAC NameN-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfinyl-1-(oxolan-3-ylmethyl)piperazin-2-yl]aniline
SMILES[H]/N=C/c1cc(C2CN(S(=O)c3cnn(C)n3)CCN2CC2CCOC2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C26H32FN7O2S/c1-18-11-24(30-22-5-3-21(27)4-6-22)20(13-28)12-23(18)25-16-34(37(35)26-14-29-32(2)31-26)9-8-33(25)15-19-7-10-36-17-19/h3-6,11-14,19,25,28,30H,7-10,15-17H2,1-2H3/b28-13+
InChIKeyDUWVMKVNPKQNCQ-XODNFHPESA-N
XLogP3.42
TPSA99.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfinyl-1-(oxolan-3-ylmethyl)piperazin-2-yl]aniline?
The IUPAC name of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfinyl-1-(oxolan-3-ylmethyl)piperazin-2-yl]aniline (CID 168961461) is N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfinyl-1-(oxolan-3-ylmethyl)piperazin-2-yl]aniline.
What is the SMILES notation for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfinyl-1-(oxolan-3-ylmethyl)piperazin-2-yl]aniline?
The canonical SMILES for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfinyl-1-(oxolan-3-ylmethyl)piperazin-2-yl]aniline is [H]/N=C/c1cc(C2CN(S(=O)c3cnn(C)n3)CCN2CC2CCOC2)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfinyl-1-(oxolan-3-ylmethyl)piperazin-2-yl]aniline?
The InChIKey is DUWVMKVNPKQNCQ-XODNFHPESA-N. The full InChI is InChI=1S/C26H32FN7O2S/c1-18-11-24(30-22-5-3-21(27)4-6-22)20(13-28)12-23(18)25-16-34(37(35)26-14-29-32(2)31-26)9-8-33(25)15-19-7-10-36-17-19/h3-6,11-14,19,25,28,30H,7-10,15-17H2,1-2H3/b28-13+.
What are the key properties of N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfinyl-1-(oxolan-3-ylmethyl)piperazin-2-yl]aniline?
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfinyl-1-(oxolan-3-ylmethyl)piperazin-2-yl]aniline has a molecular weight of 525.65 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-(2-methyltriazol-4-yl)sulfinyl-1-(oxolan-3-ylmethyl)piperazin-2-yl]aniline is sourced from PubChem (CID 168961461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).