(6S)-N-[3-[benzyl(methyl)amino]propyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide

C20H28N6O2 — CID 154580289

IUPAC(6S)-N-[3-[benzyl(methyl)amino]propyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
SMILESCC(C)[C@H]1Cn2nnc(C(=O)NCCCN(C)Cc3ccccc3)c2C(=O)N1
InChIInChI=1S/C20H28N6O2/c1-14(2)16-13-26-18(20(28)22-16)17(23-24-26)19(27)21-10-7-11-25(3)12-15-8-5-4-6-9-15/h4-6,8-9,14,16H,7,10-13H2,1-3H3,(H,21,27)(H,22,28)/t16-/m1/s1
InChIKeyXYPOBIAKUOSMOJ-MRXNPFEDSA-N
MW384.48 g/mol
LogP1.30
Rot. Bonds8

About (6S)-N-[3-[benzyl(methyl)amino]propyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide

(6S)-N-[3-[benzyl(methyl)amino]propyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 154580289) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (6S)-N-[3-[benzyl(methyl)amino]propyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(6S)-N-[3-[benzyl(methyl)amino]propyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID154580289
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name(6S)-N-[3-[benzyl(methyl)amino]propyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
SMILESCC(C)[C@H]1Cn2nnc(C(=O)NCCCN(C)Cc3ccccc3)c2C(=O)N1
InChIInChI=1S/C20H28N6O2/c1-14(2)16-13-26-18(20(28)22-16)17(23-24-26)19(27)21-10-7-11-25(3)12-15-8-5-4-6-9-15/h4-6,8-9,14,16H,7,10-13H2,1-3H3,(H,21,27)(H,22,28)/t16-/m1/s1
InChIKeyXYPOBIAKUOSMOJ-MRXNPFEDSA-N
XLogP1.30
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methylphenyl)methyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
CID 171150370
(6S)-N,6-dimethyl-4-oxo-N-(2-phenylethyl)-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
CID 154580030
N-[3-[benzyl(methyl)amino]propyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119835652
N-[3-[benzyl(methyl)amino]propyl]-1H-indazole-3-carboxamide
CID 41277760
6-(2-methylpropyl)-4-oxo-N-(2-thiophen-2-ylethyl)-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
CID 171150338
N-[3-[benzyl(methyl)amino]propyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 30541088
N-[3-[benzyl(methyl)amino]propyl]-2-fluorobenzamide
CID 110444087
N-[3-[benzyl(methyl)amino]propyl]-2-methylsulfanylbenzamide
CID 17474341
N-[2-[benzyl(methyl)amino]ethyl]-1-piperidin-4-yltriazole-4-carboxamide
CID 119862234
4-N-[3-[benzyl(methyl)amino]propyl]benzene-1,4-dicarboxamide
CID 41306684
N-[3-[benzyl(methyl)amino]propyl]cyclopentanecarboxamide
CID 110461342
N-[3-[benzyl(methyl)amino]propyl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 46516631

Frequently Asked Questions

What is the IUPAC name of (6S)-N-[3-[benzyl(methyl)amino]propyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of (6S)-N-[3-[benzyl(methyl)amino]propyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide (CID 154580289) is (6S)-N-[3-[benzyl(methyl)amino]propyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for (6S)-N-[3-[benzyl(methyl)amino]propyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for (6S)-N-[3-[benzyl(methyl)amino]propyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide is CC(C)[C@H]1Cn2nnc(C(=O)NCCCN(C)Cc3ccccc3)c2C(=O)N1.
What is the InChIKey of (6S)-N-[3-[benzyl(methyl)amino]propyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is XYPOBIAKUOSMOJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-14(2)16-13-26-18(20(28)22-16)17(23-24-26)19(27)21-10-7-11-25(3)12-15-8-5-4-6-9-15/h4-6,8-9,14,16H,7,10-13H2,1-3H3,(H,21,27)(H,22,28)/t16-/m1/s1.
What are the key properties of (6S)-N-[3-[benzyl(methyl)amino]propyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
(6S)-N-[3-[benzyl(methyl)amino]propyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[3-[benzyl(methyl)amino]propyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 154580289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).