(6S)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide

C20H27N7O3 — CID 154580057

IUPAC(6S)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
SMILESCOc1ccc(N2CCN(CCNC(=O)c3nnn4c3C(=O)N[C@@H](C)C4)CC2)cc1
InChIInChI=1S/C20H27N7O3/c1-14-13-27-18(20(29)22-14)17(23-24-27)19(28)21-7-8-25-9-11-26(12-10-25)15-3-5-16(30-2)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,21,28)(H,22,29)/t14-/m0/s1
InChIKeyIQJBHWLLZDWVPC-AWEZNQCLSA-N
MW413.48 g/mol
LogP-0.03
Rot. Bonds6

About (6S)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide

(6S)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 154580057) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is (6S)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(6S)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID154580057
Molecular FormulaC20H27N7O3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC Name(6S)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
SMILESCOc1ccc(N2CCN(CCNC(=O)c3nnn4c3C(=O)N[C@@H](C)C4)CC2)cc1
InChIInChI=1S/C20H27N7O3/c1-14-13-27-18(20(29)22-14)17(23-24-27)19(28)21-7-8-25-9-11-26(12-10-25)15-3-5-16(30-2)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,21,28)(H,22,29)/t14-/m0/s1
InChIKeyIQJBHWLLZDWVPC-AWEZNQCLSA-N
XLogP-0.03
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6S)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
CID 154580050
2-(4-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]acetamide
CID 42266374
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)benzamide
CID 42266376
1-(4-methoxyphenyl)-5-methyl-N-(2-piperazin-1-ylethyl)triazole-4-carboxamide
CID 119445642
6-(4-methoxyphenyl)-N-(2-piperidin-1-ylethyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893778
4-cyano-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266430
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(4-methoxyphenoxy)acetamide
CID 42266721
3-amino-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]pyrazine-2-carboxamide
CID 35412998
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-1H-indole-2-carboxamide
CID 39990796
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(4-phenylphenyl)acetamide
CID 42266407
5-(furan-2-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-1,2-oxazole-3-carboxamide
CID 51055335
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2,6-dimethoxybenzamide
CID 42266552

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of (6S)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide (CID 154580057) is (6S)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for (6S)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for (6S)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide is COc1ccc(N2CCN(CCNC(=O)c3nnn4c3C(=O)N[C@@H](C)C4)CC2)cc1.
What is the InChIKey of (6S)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is IQJBHWLLZDWVPC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-14-13-27-18(20(29)22-14)17(23-24-27)19(28)21-7-8-25-9-11-26(12-10-25)15-3-5-16(30-2)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,21,28)(H,22,29)/t14-/m0/s1.
What are the key properties of (6S)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
(6S)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 413.48 g/mol, XLogP of -0.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-6-methyl-4-oxo-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 154580057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).