cyclohexyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C26H29N3O4S — CID 6235027

IUPACcyclohexyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(/C=C/c1cccc2ccccc12)NC(=S)N1CCNC(=O)C1CC(=O)OC1CCCCC1
InChIInChI=1S/C26H29N3O4S/c30-23(14-13-19-9-6-8-18-7-4-5-12-21(18)19)28-26(34)29-16-15-27-25(32)22(29)17-24(31)33-20-10-2-1-3-11-20/h4-9,12-14,20,22H,1-3,10-11,15-17H2,(H,27,32)(H,28,30,34)/b14-13+
InChIKeyNMEFICSBDFINPI-BUHFOSPRSA-N
MW479.60 g/mol
LogP3.32
Rot. Bonds5

About cyclohexyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

cyclohexyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 6235027) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is cyclohexyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID6235027
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Namecyclohexyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(/C=C/c1cccc2ccccc12)NC(=S)N1CCNC(=O)C1CC(=O)OC1CCCCC1
InChIInChI=1S/C26H29N3O4S/c30-23(14-13-19-9-6-8-18-7-4-5-12-21(18)19)28-26(34)29-16-15-27-25(32)22(29)17-24(31)33-20-10-2-1-3-11-20/h4-9,12-14,20,22H,1-3,10-11,15-17H2,(H,27,32)(H,28,30,34)/b14-13+
InChIKeyNMEFICSBDFINPI-BUHFOSPRSA-N
XLogP3.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of cyclohexyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 6235027) is cyclohexyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for cyclohexyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is O=C(/C=C/c1cccc2ccccc12)NC(=S)N1CCNC(=O)C1CC(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is NMEFICSBDFINPI-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H29N3O4S/c30-23(14-13-19-9-6-8-18-7-4-5-12-21(18)19)28-26(34)29-16-15-27-25(32)22(29)17-24(31)33-20-10-2-1-3-11-20/h4-9,12-14,20,22H,1-3,10-11,15-17H2,(H,27,32)(H,28,30,34)/b14-13+.
What are the key properties of cyclohexyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
cyclohexyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 479.60 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 6235027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).