(4-ethylpiperazin-1-yl)-[4-[[4-(1-methoxypropan-2-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone

C25H32N6O2S — CID 83282178

IUPAC(4-ethylpiperazin-1-yl)-[4-[[4-(1-methoxypropan-2-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(CSc3nnc(-c4ccncc4)n3C(C)COC)cc2)CC1
InChIInChI=1S/C25H32N6O2S/c1-4-29-13-15-30(16-14-29)24(32)22-7-5-20(6-8-22)18-34-25-28-27-23(21-9-11-26-12-10-21)31(25)19(2)17-33-3/h5-12,19H,4,13-18H2,1-3H3
InChIKeyGBXPJITVVLUPNJ-UHFFFAOYSA-N
MW480.64 g/mol
LogP3.62
Rot. Bonds9

About (4-ethylpiperazin-1-yl)-[4-[[4-(1-methoxypropan-2-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone

(4-ethylpiperazin-1-yl)-[4-[[4-(1-methoxypropan-2-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone (PubChem CID 83282178) has the molecular formula C25H32N6O2S and a molecular weight of 480.64 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)-[4-[[4-(1-methoxypropan-2-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)-[4-[[4-(1-methoxypropan-2-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
PubChem CID83282178
Molecular FormulaC25H32N6O2S
Molecular Weight480.64 g/mol
Exact Mass480.23
IUPAC Name(4-ethylpiperazin-1-yl)-[4-[[4-(1-methoxypropan-2-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
SMILESCCN1CCN(C(=O)c2ccc(CSc3nnc(-c4ccncc4)n3C(C)COC)cc2)CC1
InChIInChI=1S/C25H32N6O2S/c1-4-29-13-15-30(16-14-29)24(32)22-7-5-20(6-8-22)18-34-25-28-27-23(21-9-11-26-12-10-21)31(25)19(2)17-33-3/h5-12,19H,4,13-18H2,1-3H3
InChIKeyGBXPJITVVLUPNJ-UHFFFAOYSA-N
XLogP3.62
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4-ethylpiperazin-1-yl)-[4-[[4-(1-methoxypropan-2-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

N-(2-methoxyethyl)-4-[[4-[(2S)-1-methoxypropan-2-yl]-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 97036019
(4-ethylpiperazin-1-yl)-[4-[[4-(4-methylphenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone
CID 83288585
[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32971146
N-butan-2-yl-4-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718340
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
N-(2-methoxyethyl)-4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 42810617
[4-(methylsulfanylmethyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9254824
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2129124
4-[4-methyl-5-[[4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 1150565
N-butan-2-yl-4-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 24718333
2-[(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 115391912

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)-[4-[[4-(1-methoxypropan-2-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone?
The IUPAC name of (4-ethylpiperazin-1-yl)-[4-[[4-(1-methoxypropan-2-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone (CID 83282178) is (4-ethylpiperazin-1-yl)-[4-[[4-(1-methoxypropan-2-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for (4-ethylpiperazin-1-yl)-[4-[[4-(1-methoxypropan-2-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone?
The canonical SMILES for (4-ethylpiperazin-1-yl)-[4-[[4-(1-methoxypropan-2-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone is CCN1CCN(C(=O)c2ccc(CSc3nnc(-c4ccncc4)n3C(C)COC)cc2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)-[4-[[4-(1-methoxypropan-2-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone?
The InChIKey is GBXPJITVVLUPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2S/c1-4-29-13-15-30(16-14-29)24(32)22-7-5-20(6-8-22)18-34-25-28-27-23(21-9-11-26-12-10-21)31(25)19(2)17-33-3/h5-12,19H,4,13-18H2,1-3H3.
What are the key properties of (4-ethylpiperazin-1-yl)-[4-[[4-(1-methoxypropan-2-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone?
(4-ethylpiperazin-1-yl)-[4-[[4-(1-methoxypropan-2-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone has a molecular weight of 480.64 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)-[4-[[4-(1-methoxypropan-2-yl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 83282178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).