N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C16H20N6O2S — CID 3634558

IUPACN-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)NCCCN1CCCC1=O
InChIInChI=1S/C16H20N6O2S/c23-14(17-9-5-11-21-10-4-8-15(21)24)12-25-16-18-19-20-22(16)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,17,23)
InChIKeyZYUHODLHHCMMDA-UHFFFAOYSA-N
MW360.44 g/mol
LogP0.88
Rot. Bonds8

About N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 3634558) has the molecular formula C16H20N6O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
PubChem CID3634558
Molecular FormulaC16H20N6O2S
Molecular Weight360.44 g/mol
Exact Mass360.14
IUPAC NameN-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
SMILESO=C(CSc1nnnn1-c1ccccc1)NCCCN1CCCC1=O
InChIInChI=1S/C16H20N6O2S/c23-14(17-9-5-11-21-10-4-8-15(21)24)12-25-16-18-19-20-22(16)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,17,23)
InChIKeyZYUHODLHHCMMDA-UHFFFAOYSA-N
XLogP0.88
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 3634558) is N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is O=C(CSc1nnnn1-c1ccccc1)NCCCN1CCCC1=O.
What is the InChIKey of N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is ZYUHODLHHCMMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S/c23-14(17-9-5-11-21-10-4-8-15(21)24)12-25-16-18-19-20-22(16)13-6-2-1-3-7-13/h1-3,6-7H,4-5,8-12H2,(H,17,23).
What are the key properties of N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 360.44 g/mol, XLogP of 0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 3634558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).