ethyl 2-[4-[2-(4,4-dicyclohexylbutanoylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetate

C28H44N4O4S — CID 152806089

IUPACethyl 2-[4-[2-(4,4-dicyclohexylbutanoylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)c2cnc(NC(=O)CCC(C3CCCCC3)C3CCCCC3)s2)CC1
InChIInChI=1S/C28H44N4O4S/c1-2-36-26(34)20-31-15-17-32(18-16-31)27(35)24-19-29-28(37-24)30-25(33)14-13-23(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h19,21-23H,2-18,20H2,1H3,(H,29,30,33)
InChIKeySPNKJYGGNDMQEH-UHFFFAOYSA-N
MW532.75 g/mol
LogP4.96
Rot. Bonds10

About ethyl 2-[4-[2-(4,4-dicyclohexylbutanoylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetate

ethyl 2-[4-[2-(4,4-dicyclohexylbutanoylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetate (PubChem CID 152806089) has the molecular formula C28H44N4O4S and a molecular weight of 532.75 g/mol. Its IUPAC name is ethyl 2-[4-[2-(4,4-dicyclohexylbutanoylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(4,4-dicyclohexylbutanoylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetate
PubChem CID152806089
Molecular FormulaC28H44N4O4S
Molecular Weight532.75 g/mol
Exact Mass532.31
IUPAC Nameethyl 2-[4-[2-(4,4-dicyclohexylbutanoylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(C(=O)c2cnc(NC(=O)CCC(C3CCCCC3)C3CCCCC3)s2)CC1
InChIInChI=1S/C28H44N4O4S/c1-2-36-26(34)20-31-15-17-32(18-16-31)27(35)24-19-29-28(37-24)30-25(33)14-13-23(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h19,21-23H,2-18,20H2,1H3,(H,29,30,33)
InChIKeySPNKJYGGNDMQEH-UHFFFAOYSA-N
XLogP4.96
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.75
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-(4,4-dicyclohexylbutanoylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[2-(4,4-dicyclohexylbutanoylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetate (CID 152806089) is ethyl 2-[4-[2-(4,4-dicyclohexylbutanoylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[2-(4,4-dicyclohexylbutanoylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[2-(4,4-dicyclohexylbutanoylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(C(=O)c2cnc(NC(=O)CCC(C3CCCCC3)C3CCCCC3)s2)CC1.
What is the InChIKey of ethyl 2-[4-[2-(4,4-dicyclohexylbutanoylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetate?
The InChIKey is SPNKJYGGNDMQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O4S/c1-2-36-26(34)20-31-15-17-32(18-16-31)27(35)24-19-29-28(37-24)30-25(33)14-13-23(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h19,21-23H,2-18,20H2,1H3,(H,29,30,33).
What are the key properties of ethyl 2-[4-[2-(4,4-dicyclohexylbutanoylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetate?
ethyl 2-[4-[2-(4,4-dicyclohexylbutanoylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetate has a molecular weight of 532.75 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(4,4-dicyclohexylbutanoylamino)-1,3-thiazole-5-carbonyl]piperazin-1-yl]acetate is sourced from PubChem (CID 152806089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).