[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate

C15H21N3O4S — CID 46605222

IUPAC[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCC(=O)Nc1nc(C(=O)OC(C)C(=O)N2CCCCCC2)cs1
InChIInChI=1S/C15H21N3O4S/c1-10(13(20)18-7-5-3-4-6-8-18)22-14(21)12-9-23-15(17-12)16-11(2)19/h9-10H,3-8H2,1-2H3,(H,16,17,19)
InChIKeyLDYUAOXQMIAPSQ-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.05
Rot. Bonds4

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate (PubChem CID 46605222) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
PubChem CID46605222
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
SMILESCC(=O)Nc1nc(C(=O)OC(C)C(=O)N2CCCCCC2)cs1
InChIInChI=1S/C15H21N3O4S/c1-10(13(20)18-7-5-3-4-6-8-18)22-14(21)12-9-23-15(17-12)16-11(2)19/h9-10H,3-8H2,1-2H3,(H,16,17,19)
InChIKeyLDYUAOXQMIAPSQ-UHFFFAOYSA-N
XLogP2.05
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605270
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605269
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46458902
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 51937217
methyl 1-(2-acetamido-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylate
CID 47340287
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605545
2-acetamido-N-[(2R)-3-methyl-2-pyrrolidin-1-ylbutyl]-1,3-thiazole-4-carboxamide
CID 95158420
[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605396
N-[4-(3-hydroxy-3-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]acetamide
CID 115874539
N-[4-(3,4-dihydroxypyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]acetamide
CID 106671767
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] acetate
CID 168848786
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 27343129

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate (CID 46605222) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate is CC(=O)Nc1nc(C(=O)OC(C)C(=O)N2CCCCCC2)cs1.
What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate?
The InChIKey is LDYUAOXQMIAPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-10(13(20)18-7-5-3-4-6-8-18)22-14(21)12-9-23-15(17-12)16-11(2)19/h9-10H,3-8H2,1-2H3,(H,16,17,19).
What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate?
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate has a molecular weight of 339.42 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 2-acetamido-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46605222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).