[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

C22H27N3O5S — CID 46608884

IUPAC[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2ccc(C(=O)OC(C)C(=O)NC(=O)NC3CCCCC3)cc2)cs1
InChIInChI=1S/C22H27N3O5S/c1-14(20(26)25-22(28)24-17-6-4-3-5-7-17)30-21(27)16-8-10-19(11-9-16)29-12-18-13-31-15(2)23-18/h8-11,13-14,17H,3-7,12H2,1-2H3,(H2,24,25,26,28)
InChIKeyIRRSKOVSYGGOFH-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.73
Rot. Bonds7

About [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate

[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (PubChem CID 46608884) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
PubChem CID46608884
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
SMILESCc1nc(COc2ccc(C(=O)OC(C)C(=O)NC(=O)NC3CCCCC3)cc2)cs1
InChIInChI=1S/C22H27N3O5S/c1-14(20(26)25-22(28)24-17-6-4-3-5-7-17)30-21(27)16-8-10-19(11-9-16)29-12-18-13-31-15(2)23-18/h8-11,13-14,17H,3-7,12H2,1-2H3,(H2,24,25,26,28)
InChIKeyIRRSKOVSYGGOFH-UHFFFAOYSA-N
XLogP3.73
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211747
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 7844796
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 46671765
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 9063370
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 55358871
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133587
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 40616563
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[[(2R)-oxolan-2-yl]methoxy]benzoate
CID 8562904
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55451657
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761509
N-[(1R,2S)-2-methylcyclohexyl]-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9273087
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethylbenzoate
CID 7749163

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The IUPAC name of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate (CID 46608884) is [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The canonical SMILES for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is Cc1nc(COc2ccc(C(=O)OC(C)C(=O)NC(=O)NC3CCCCC3)cc2)cs1.
What is the InChIKey of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
The InChIKey is IRRSKOVSYGGOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-14(20(26)25-22(28)24-17-6-4-3-5-7-17)30-21(27)16-8-10-19(11-9-16)29-12-18-13-31-15(2)23-18/h8-11,13-14,17H,3-7,12H2,1-2H3,(H2,24,25,26,28).
What are the key properties of [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate?
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate has a molecular weight of 445.54 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 46608884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).