[2-(cyclohexylamino)-2-oxoethyl] 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate

C13H18N4O4S — CID 6487939

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate
SMILESNC(=O)c1nsc(C(=O)OCC(=O)NC2CCCCC2)c1N
InChIInChI=1S/C13H18N4O4S/c14-9-10(12(15)19)17-22-11(9)13(20)21-6-8(18)16-7-4-2-1-3-5-7/h7H,1-6,14H2,(H2,15,19)(H,16,18)
InChIKeyZYIQCXMVYWCGHP-UHFFFAOYSA-N
MW326.38 g/mol
LogP0.43
Rot. Bonds5

About [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate

[2-(cyclohexylamino)-2-oxoethyl] 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate (PubChem CID 6487939) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate
PubChem CID6487939
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate
SMILESNC(=O)c1nsc(C(=O)OCC(=O)NC2CCCCC2)c1N
InChIInChI=1S/C13H18N4O4S/c14-9-10(12(15)19)17-22-11(9)13(20)21-6-8(18)16-7-4-2-1-3-5-7/h7H,1-6,14H2,(H2,15,19)(H,16,18)
InChIKeyZYIQCXMVYWCGHP-UHFFFAOYSA-N
XLogP0.43
TPSA137.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate (CID 6487939) is [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate is NC(=O)c1nsc(C(=O)OCC(=O)NC2CCCCC2)c1N.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate?
The InChIKey is ZYIQCXMVYWCGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4S/c14-9-10(12(15)19)17-22-11(9)13(20)21-6-8(18)16-7-4-2-1-3-5-7/h7H,1-6,14H2,(H2,15,19)(H,16,18).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate?
[2-(cyclohexylamino)-2-oxoethyl] 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate has a molecular weight of 326.38 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3-carbamoyl-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 6487939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).