2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide

C16H22N4O2S — CID 122176271

IUPAC2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)CSc2ncccc21)NCCCN1CCCC1
InChIInChI=1S/C16H22N4O2S/c21-14(17-7-4-10-19-8-1-2-9-19)11-20-13-5-3-6-18-16(13)23-12-15(20)22/h3,5-6H,1-2,4,7-12H2,(H,17,21)
InChIKeyUESVDDUUSRAAHM-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.12
Rot. Bonds6

About 2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide

2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 122176271) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID122176271
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESO=C(CN1C(=O)CSc2ncccc21)NCCCN1CCCC1
InChIInChI=1S/C16H22N4O2S/c21-14(17-7-4-10-19-8-1-2-9-19)11-20-13-5-3-6-18-16(13)23-12-15(20)22/h3,5-6H,1-2,4,7-12H2,(H,17,21)
InChIKeyUESVDDUUSRAAHM-UHFFFAOYSA-N
XLogP1.12
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.12
H-Bond Donors ≤ 51
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 2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The IUPAC name of 2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 122176271) is 2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide is O=C(CN1C(=O)CSc2ncccc21)NCCCN1CCCC1.
What is the InChIKey of 2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is UESVDDUUSRAAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c21-14(17-7-4-10-19-8-1-2-9-19)11-20-13-5-3-6-18-16(13)23-12-15(20)22/h3,5-6H,1-2,4,7-12H2,(H,17,21).
What are the key properties of 2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 334.45 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopyrido[2,3-b][1,4]thiazin-1-yl)-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 122176271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).