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

C20H26N6O3 — CID 154582359

IUPAC(6S)-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
SMILESCC(C)[C@H]1Cn2nnc(C(=O)NCc3ccc(N4CCOCC4)cc3)c2C(=O)N1
InChIInChI=1S/C20H26N6O3/c1-13(2)16-12-26-18(20(28)22-16)17(23-24-26)19(27)21-11-14-3-5-15(6-4-14)25-7-9-29-10-8-25/h3-6,13,16H,7-12H2,1-2H3,(H,21,27)(H,22,28)/t16-/m1/s1
InChIKeyKNYDWYBHAWQDMK-MRXNPFEDSA-N
MW398.47 g/mol
LogP0.81
Rot. Bonds5

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

(6S)-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 154582359) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is (6S)-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID154582359
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC Name(6S)-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
SMILESCC(C)[C@H]1Cn2nnc(C(=O)NCc3ccc(N4CCOCC4)cc3)c2C(=O)N1
InChIInChI=1S/C20H26N6O3/c1-13(2)16-12-26-18(20(28)22-16)17(23-24-26)19(27)21-11-14-3-5-15(6-4-14)25-7-9-29-10-8-25/h3-6,13,16H,7-12H2,1-2H3,(H,21,27)(H,22,28)/t16-/m1/s1
InChIKeyKNYDWYBHAWQDMK-MRXNPFEDSA-N
XLogP0.81
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of (6S)-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide (CID 154582359) is (6S)-N-[(4-morpholin-4-ylphenyl)methyl]-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-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for (6S)-N-[(4-morpholin-4-ylphenyl)methyl]-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)NCc3ccc(N4CCOCC4)cc3)c2C(=O)N1.
What is the InChIKey of (6S)-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is KNYDWYBHAWQDMK-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-13(2)16-12-26-18(20(28)22-16)17(23-24-26)19(27)21-11-14-3-5-15(6-4-14)25-7-9-29-10-8-25/h3-6,13,16H,7-12H2,1-2H3,(H,21,27)(H,22,28)/t16-/m1/s1.
What are the key properties of (6S)-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
(6S)-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(4-morpholin-4-ylphenyl)methyl]-4-oxo-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 154582359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).