2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid

C9H11N3O3S — CID 80568485

IUPAC2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C1CN(c2nc(C(=O)O)cs2)CCCN1
InChIInChI=1S/C9H11N3O3S/c13-7-4-12(3-1-2-10-7)9-11-6(5-16-9)8(14)15/h5H,1-4H2,(H,10,13)(H,14,15)
InChIKeyMIOVBUVXNUXPHQ-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.17
Rot. Bonds2

About 2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid

2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 80568485) has the molecular formula C9H11N3O3S and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID80568485
Molecular FormulaC9H11N3O3S
Molecular Weight241.27 g/mol
Exact Mass241.05
IUPAC Name2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESO=C1CN(c2nc(C(=O)O)cs2)CCCN1
InChIInChI=1S/C9H11N3O3S/c13-7-4-12(3-1-2-10-7)9-11-6(5-16-9)8(14)15/h5H,1-4H2,(H,10,13)(H,14,15)
InChIKeyMIOVBUVXNUXPHQ-UHFFFAOYSA-N
XLogP0.17
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 65363741
4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid
CID 80570160
6-methyl-2-(3-oxo-1,4-diazepan-1-yl)pyrimidine-4-carboxylic acid
CID 114219796
2-(4-methyl-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568075
2-[2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375124
2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80567945
4-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 62897938
2-(3-oxopiperazin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 24954454
2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide
CID 131092459
2-(4-tert-butylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568443
2-(4-tert-butylazepan-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80568577
methyl 2-(3,5-dioxopiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 115424764

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid (CID 80568485) is 2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid is O=C1CN(c2nc(C(=O)O)cs2)CCCN1.
What is the InChIKey of 2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is MIOVBUVXNUXPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S/c13-7-4-12(3-1-2-10-7)9-11-6(5-16-9)8(14)15/h5H,1-4H2,(H,10,13)(H,14,15).
What are the key properties of 2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid?
2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 241.27 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80568485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).