ethyl 4-[[4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate

C18H28N4O3S — CID 51119828

IUPACethyl 4-[[4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CN2CCN(C(=O)NC3CCCCC3)CC2)cs1
InChIInChI=1S/C18H28N4O3S/c1-2-25-17(23)16-19-15(13-26-16)12-21-8-10-22(11-9-21)18(24)20-14-6-4-3-5-7-14/h13-14H,2-12H2,1H3,(H,20,24)
InChIKeyLTVXFEIGJYPFAS-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.48
Rot. Bonds5

About ethyl 4-[[4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate

ethyl 4-[[4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate (PubChem CID 51119828) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is ethyl 4-[[4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate
PubChem CID51119828
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Nameethyl 4-[[4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(CN2CCN(C(=O)NC3CCCCC3)CC2)cs1
InChIInChI=1S/C18H28N4O3S/c1-2-25-17(23)16-19-15(13-26-16)12-21-8-10-22(11-9-21)18(24)20-14-6-4-3-5-7-14/h13-14H,2-12H2,1H3,(H,20,24)
InChIKeyLTVXFEIGJYPFAS-UHFFFAOYSA-N
XLogP2.48
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[[4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate (CID 51119828) is ethyl 4-[[4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[[4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(CN2CCN(C(=O)NC3CCCCC3)CC2)cs1.
What is the InChIKey of ethyl 4-[[4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate?
The InChIKey is LTVXFEIGJYPFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-2-25-17(23)16-19-15(13-26-16)12-21-8-10-22(11-9-21)18(24)20-14-6-4-3-5-7-14/h13-14H,2-12H2,1H3,(H,20,24).
What are the key properties of ethyl 4-[[4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[[4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate has a molecular weight of 380.51 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(cyclohexylcarbamoyl)piperazin-1-yl]methyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 51119828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).