N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline

C25H34N6O2S — CID 46281727

IUPACN-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NCc2cccn2-c2nnc(N3CCN(C4CCCCC4)CC3)s2)cc1OC
InChIInChI=1S/C25H34N6O2S/c1-32-22-11-10-19(17-23(22)33-2)26-18-21-9-6-12-31(21)25-28-27-24(34-25)30-15-13-29(14-16-30)20-7-4-3-5-8-20/h6,9-12,17,20,26H,3-5,7-8,13-16,18H2,1-2H3
InChIKeyXHGZMZYMWOBFDF-UHFFFAOYSA-N
MW482.65 g/mol
LogP4.41
Rot. Bonds8

About N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline

N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline (PubChem CID 46281727) has the molecular formula C25H34N6O2S and a molecular weight of 482.65 g/mol. Its IUPAC name is N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline
PubChem CID46281727
Molecular FormulaC25H34N6O2S
Molecular Weight482.65 g/mol
Exact Mass482.25
IUPAC NameN-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NCc2cccn2-c2nnc(N3CCN(C4CCCCC4)CC3)s2)cc1OC
InChIInChI=1S/C25H34N6O2S/c1-32-22-11-10-19(17-23(22)33-2)26-18-21-9-6-12-31(21)25-28-27-24(34-25)30-15-13-29(14-16-30)20-7-4-3-5-8-20/h6,9-12,17,20,26H,3-5,7-8,13-16,18H2,1-2H3
InChIKeyXHGZMZYMWOBFDF-UHFFFAOYSA-N
XLogP4.41
TPSA67.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline?
The IUPAC name of N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline (CID 46281727) is N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline.
What is the SMILES notation for N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline?
The canonical SMILES for N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline is COc1ccc(NCc2cccn2-c2nnc(N3CCN(C4CCCCC4)CC3)s2)cc1OC.
What is the InChIKey of N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline?
The InChIKey is XHGZMZYMWOBFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2S/c1-32-22-11-10-19(17-23(22)33-2)26-18-21-9-6-12-31(21)25-28-27-24(34-25)30-15-13-29(14-16-30)20-7-4-3-5-8-20/h6,9-12,17,20,26H,3-5,7-8,13-16,18H2,1-2H3.
What are the key properties of N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline?
N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline has a molecular weight of 482.65 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3,4-dimethoxyaniline is sourced from PubChem (CID 46281727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).