2-(azepan-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;oxalic acid

C14H21N3O5S — CID 648882

IUPAC2-(azepan-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;oxalic acid
SMILESCc1csc(NC(=O)CN2CCCCCC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C12H19N3OS.C2H2O4/c1-10-9-17-12(13-10)14-11(16)8-15-6-4-2-3-5-7-15;3-1(4)2(5)6/h9H,2-8H2,1H3,(H,13,14,16);(H,3,4)(H,5,6)
InChIKeyPNQYBGPFCLSGPK-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.42
Rot. Bonds3

About 2-(azepan-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;oxalic acid

2-(azepan-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;oxalic acid (PubChem CID 648882) has the molecular formula C14H21N3O5S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;oxalic acid.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;oxalic acid
PubChem CID648882
Molecular FormulaC14H21N3O5S
Molecular Weight343.41 g/mol
Exact Mass343.12
IUPAC Name2-(azepan-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;oxalic acid
SMILESCc1csc(NC(=O)CN2CCCCCC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C12H19N3OS.C2H2O4/c1-10-9-17-12(13-10)14-11(16)8-15-6-4-2-3-5-7-15;3-1(4)2(5)6/h9H,2-8H2,1H3,(H,13,14,16);(H,3,4)(H,5,6)
InChIKeyPNQYBGPFCLSGPK-UHFFFAOYSA-N
XLogP1.42
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 16195095
CID 16195095
CID 648883
CID 648883
CID 71785064
CID 71785064
CID 813891
CID 813891
CID 4063556
CID 4063556
CID 4082584
CID 4082584
CID 5082070
CID 5082070
CID 6985936
CID 6985936
CID 7356447
CID 7356447
CID 14593043
CID 14593043
CID 34193666
CID 34193666
CID 42769912
CID 42769912

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;oxalic acid?
The IUPAC name of 2-(azepan-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;oxalic acid (CID 648882) is 2-(azepan-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;oxalic acid.
What is the SMILES notation for 2-(azepan-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;oxalic acid?
The canonical SMILES for 2-(azepan-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;oxalic acid is Cc1csc(NC(=O)CN2CCCCCC2)n1.O=C(O)C(=O)O.
What is the InChIKey of 2-(azepan-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;oxalic acid?
The InChIKey is PNQYBGPFCLSGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS.C2H2O4/c1-10-9-17-12(13-10)14-11(16)8-15-6-4-2-3-5-7-15;3-1(4)2(5)6/h9H,2-8H2,1H3,(H,13,14,16);(H,3,4)(H,5,6).
What are the key properties of 2-(azepan-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;oxalic acid?
2-(azepan-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;oxalic acid has a molecular weight of 343.41 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide;oxalic acid is sourced from PubChem (CID 648882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).