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

C22H30N6O2 — CID 154580283

IUPAC(6S)-N-methyl-4-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
SMILESCC(C)[C@H]1Cn2nnc(C(=O)N(C)Cc3ccc(N4CCCCC4)cc3)c2C(=O)N1
InChIInChI=1S/C22H30N6O2/c1-15(2)18-14-28-20(21(29)23-18)19(24-25-28)22(30)26(3)13-16-7-9-17(10-8-16)27-11-5-4-6-12-27/h7-10,15,18H,4-6,11-14H2,1-3H3,(H,23,29)/t18-/m1/s1
InChIKeyOINYPTODXZKFGB-GOSISDBHSA-N
MW410.52 g/mol
LogP2.31
Rot. Bonds5

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

(6S)-N-methyl-4-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 154580283) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (6S)-N-methyl-4-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(6S)-N-methyl-4-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID154580283
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name(6S)-N-methyl-4-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide
SMILESCC(C)[C@H]1Cn2nnc(C(=O)N(C)Cc3ccc(N4CCCCC4)cc3)c2C(=O)N1
InChIInChI=1S/C22H30N6O2/c1-15(2)18-14-28-20(21(29)23-18)19(24-25-28)22(30)26(3)13-16-7-9-17(10-8-16)27-11-5-4-6-12-27/h7-10,15,18H,4-6,11-14H2,1-3H3,(H,23,29)/t18-/m1/s1
InChIKeyOINYPTODXZKFGB-GOSISDBHSA-N
XLogP2.31
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-methyl-4-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of (6S)-N-methyl-4-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide (CID 154580283) is (6S)-N-methyl-4-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for (6S)-N-methyl-4-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for (6S)-N-methyl-4-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide is CC(C)[C@H]1Cn2nnc(C(=O)N(C)Cc3ccc(N4CCCCC4)cc3)c2C(=O)N1.
What is the InChIKey of (6S)-N-methyl-4-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is OINYPTODXZKFGB-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-15(2)18-14-28-20(21(29)23-18)19(24-25-28)22(30)26(3)13-16-7-9-17(10-8-16)27-11-5-4-6-12-27/h7-10,15,18H,4-6,11-14H2,1-3H3,(H,23,29)/t18-/m1/s1.
What are the key properties of (6S)-N-methyl-4-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide?
(6S)-N-methyl-4-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 410.52 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-methyl-4-oxo-N-[(4-piperidin-1-ylphenyl)methyl]-6-propan-2-yl-6,7-dihydro-5H-triazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 154580283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).