2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

C14H15N3O4S — CID 120527074

IUPAC2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)c2noc3c2CCCCC3)n1
InChIInChI=1S/C14H15N3O4S/c18-13(15-6-11-16-9(7-22-11)14(19)20)12-8-4-2-1-3-5-10(8)21-17-12/h7H,1-6H2,(H,15,18)(H,19,20)
InChIKeyXHXMZBKBXYGYNK-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.03
Rot. Bonds4

About 2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 120527074) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID120527074
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)c2noc3c2CCCCC3)n1
InChIInChI=1S/C14H15N3O4S/c18-13(15-6-11-16-9(7-22-11)14(19)20)12-8-4-2-1-3-5-10(8)21-17-12/h7H,1-6H2,(H,15,18)(H,19,20)
InChIKeyXHXMZBKBXYGYNK-UHFFFAOYSA-N
XLogP2.03
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[[[2-[(2S)-oxolan-2-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 129372483
2-[[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 71915479
2-[(oxan-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379785
2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527099
N-(1,3-thiazol-2-yl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254539
N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
CID 17254362
2-[[(5-ethyl-1,3-oxazole-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245115
2-[(cycloheptanecarbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380665
2-[(naphthalene-2-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 166178694
2-[[(3-methylpyridine-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379682
2-[[(3-methylfuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379894
2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381434

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 120527074) is 2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNC(=O)c2noc3c2CCCCC3)n1.
What is the InChIKey of 2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XHXMZBKBXYGYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c18-13(15-6-11-16-9(7-22-11)14(19)20)12-8-4-2-1-3-5-10(8)21-17-12/h7H,1-6H2,(H,15,18)(H,19,20).
What are the key properties of 2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 120527074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).