2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

C27H36N6O2 — CID 90370313

IUPAC2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCN(C)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C27H36N6O2/c1-20(2)28-25(34)19-33-27(23-6-5-7-24(18-23)35-4)29-26(30-33)22-10-8-21(9-11-22)12-13-32-16-14-31(3)15-17-32/h5-11,18,20H,12-17,19H2,1-4H3,(H,28,34)
InChIKeyWUXFPDBYWYRRSA-UHFFFAOYSA-N
MW476.63 g/mol
LogP2.94
Rot. Bonds9

About 2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide

2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 90370313) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
PubChem CID90370313
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC Name2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCN(C)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C27H36N6O2/c1-20(2)28-25(34)19-33-27(23-6-5-7-24(18-23)35-4)29-26(30-33)22-10-8-21(9-11-22)12-13-32-16-14-31(3)15-17-32/h5-11,18,20H,12-17,19H2,1-4H3,(H,28,34)
InChIKeyWUXFPDBYWYRRSA-UHFFFAOYSA-N
XLogP2.94
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide (CID 90370313) is 2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is COc1cccc(-c2nc(-c3ccc(CCN4CCN(C)CC4)cc3)nn2CC(=O)NC(C)C)c1.
What is the InChIKey of 2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is WUXFPDBYWYRRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-20(2)28-25(34)19-33-27(23-6-5-7-24(18-23)35-4)29-26(30-33)22-10-8-21(9-11-22)12-13-32-16-14-31(3)15-17-32/h5-11,18,20H,12-17,19H2,1-4H3,(H,28,34).
What are the key properties of 2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide?
2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 476.63 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxyphenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 90370313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).