2-(2-oxo-1,3-thiazolidin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

C18H21N5O2S — CID 9087534

IUPAC2-(2-oxo-1,3-thiazolidin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(CN1CCSC1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C18H21N5O2S/c24-16(12-22-9-10-26-18(22)25)19-14-6-4-5-13(11-14)17-21-20-15-7-2-1-3-8-23(15)17/h4-6,11H,1-3,7-10,12H2,(H,19,24)
InChIKeyNHGGWSCQNJQEKY-UHFFFAOYSA-N
MW371.47 g/mol
LogP2.78
Rot. Bonds4

About 2-(2-oxo-1,3-thiazolidin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide

2-(2-oxo-1,3-thiazolidin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 9087534) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 2-(2-oxo-1,3-thiazolidin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-oxo-1,3-thiazolidin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID9087534
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name2-(2-oxo-1,3-thiazolidin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(CN1CCSC1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C18H21N5O2S/c24-16(12-22-9-10-26-18(22)25)19-14-6-4-5-13(11-14)17-21-20-15-7-2-1-3-8-23(15)17/h4-6,11H,1-3,7-10,12H2,(H,19,24)
InChIKeyNHGGWSCQNJQEKY-UHFFFAOYSA-N
XLogP2.78
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-1,3-thiazolidin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-(2-oxo-1,3-thiazolidin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 9087534) is 2-(2-oxo-1,3-thiazolidin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2-oxo-1,3-thiazolidin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(2-oxo-1,3-thiazolidin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is O=C(CN1CCSC1=O)Nc1cccc(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 2-(2-oxo-1,3-thiazolidin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is NHGGWSCQNJQEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c24-16(12-22-9-10-26-18(22)25)19-14-6-4-5-13(11-14)17-21-20-15-7-2-1-3-8-23(15)17/h4-6,11H,1-3,7-10,12H2,(H,19,24).
What are the key properties of 2-(2-oxo-1,3-thiazolidin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-(2-oxo-1,3-thiazolidin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 371.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-1,3-thiazolidin-3-yl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 9087534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).