N-[2-(1H-indol-3-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide

C17H18N4O2S — CID 71789505

IUPACN-[2-(1H-indol-3-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
SMILESO=C(NCCSc1c[nH]c2ccccc12)c1cnn2c1OCCC2
InChIInChI=1S/C17H18N4O2S/c22-16(13-10-20-21-7-3-8-23-17(13)21)18-6-9-24-15-11-19-14-5-2-1-4-12(14)15/h1-2,4-5,10-11,19H,3,6-9H2,(H,18,22)
InChIKeyOCUWKLOYKPVUCW-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.67
Rot. Bonds5

About N-[2-(1H-indol-3-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide

N-[2-(1H-indol-3-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide (PubChem CID 71789505) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[2-(1H-indol-3-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
PubChem CID71789505
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-[2-(1H-indol-3-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
SMILESO=C(NCCSc1c[nH]c2ccccc12)c1cnn2c1OCCC2
InChIInChI=1S/C17H18N4O2S/c22-16(13-10-20-21-7-3-8-23-17(13)21)18-6-9-24-15-11-19-14-5-2-1-4-12(14)15/h1-2,4-5,10-11,19H,3,6-9H2,(H,18,22)
InChIKeyOCUWKLOYKPVUCW-UHFFFAOYSA-N
XLogP2.67
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide (CID 71789505) is N-[2-(1H-indol-3-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide is O=C(NCCSc1c[nH]c2ccccc12)c1cnn2c1OCCC2.
What is the InChIKey of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
The InChIKey is OCUWKLOYKPVUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-16(13-10-20-21-7-3-8-23-17(13)21)18-6-9-24-15-11-19-14-5-2-1-4-12(14)15/h1-2,4-5,10-11,19H,3,6-9H2,(H,18,22).
What are the key properties of N-[2-(1H-indol-3-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?
N-[2-(1H-indol-3-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-ylsulfanyl)ethyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide is sourced from PubChem (CID 71789505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).