N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

C14H21N5O3S — CID 122569552

IUPACN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESCc1[nH]cnc1CSCCNC(=O)N1CCN2C(=O)OCC2C1
InChIInChI=1S/C14H21N5O3S/c1-10-12(17-9-16-10)8-23-5-2-15-13(20)18-3-4-19-11(6-18)7-22-14(19)21/h9,11H,2-8H2,1H3,(H,15,20)(H,16,17)
InChIKeyQYCZMOHMHOOKKP-UHFFFAOYSA-N
MW339.42 g/mol
LogP0.80
Rot. Bonds5

About N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide

N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (PubChem CID 122569552) has the molecular formula C14H21N5O3S and a molecular weight of 339.42 g/mol. Its IUPAC name is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
PubChem CID122569552
Molecular FormulaC14H21N5O3S
Molecular Weight339.42 g/mol
Exact Mass339.14
IUPAC NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
SMILESCc1[nH]cnc1CSCCNC(=O)N1CCN2C(=O)OCC2C1
InChIInChI=1S/C14H21N5O3S/c1-10-12(17-9-16-10)8-23-5-2-15-13(20)18-3-4-19-11(6-18)7-22-14(19)21/h9,11H,2-8H2,1H3,(H,15,20)(H,16,17)
InChIKeyQYCZMOHMHOOKKP-UHFFFAOYSA-N
XLogP0.80
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide (CID 122569552) is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide.
What is the SMILES notation for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The canonical SMILES for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is Cc1[nH]cnc1CSCCNC(=O)N1CCN2C(=O)OCC2C1.
What is the InChIKey of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
The InChIKey is QYCZMOHMHOOKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3S/c1-10-12(17-9-16-10)8-23-5-2-15-13(20)18-3-4-19-11(6-18)7-22-14(19)21/h9,11H,2-8H2,1H3,(H,15,20)(H,16,17).
What are the key properties of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide?
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide is sourced from PubChem (CID 122569552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).