[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate

C20H30N4O4S — CID 3219071

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate
SMILESCC(OC(=O)c1snc(C(=O)NC2CCCCC2)c1N)C(=O)NC1CCCCC1
InChIInChI=1S/C20H30N4O4S/c1-12(18(25)22-13-8-4-2-5-9-13)28-20(27)17-15(21)16(24-29-17)19(26)23-14-10-6-3-7-11-14/h12-14H,2-11,21H2,1H3,(H,22,25)(H,23,26)
InChIKeyJLMSMGISUYQFSP-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.78
Rot. Bonds6

About [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate

[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate (PubChem CID 3219071) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate
PubChem CID3219071
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate
SMILESCC(OC(=O)c1snc(C(=O)NC2CCCCC2)c1N)C(=O)NC1CCCCC1
InChIInChI=1S/C20H30N4O4S/c1-12(18(25)22-13-8-4-2-5-9-13)28-20(27)17-15(21)16(24-29-17)19(26)23-14-10-6-3-7-11-14/h12-14H,2-11,21H2,1H3,(H,22,25)(H,23,26)
InChIKeyJLMSMGISUYQFSP-UHFFFAOYSA-N
XLogP2.78
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate (CID 3219071) is [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate is CC(OC(=O)c1snc(C(=O)NC2CCCCC2)c1N)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate?
The InChIKey is JLMSMGISUYQFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-12(18(25)22-13-8-4-2-5-9-13)28-20(27)17-15(21)16(24-29-17)19(26)23-14-10-6-3-7-11-14/h12-14H,2-11,21H2,1H3,(H,22,25)(H,23,26).
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] 4-amino-3-(cyclohexylcarbamoyl)-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 3219071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).