cyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C21H26IN3O4S — CID 4946235

IUPACcyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC2CCCCC2)cc1I
InChIInChI=1S/C21H26IN3O4S/c1-13-7-8-14(11-16(13)22)19(27)24-21(30)25-10-9-23-20(28)17(25)12-18(26)29-15-5-3-2-4-6-15/h7-8,11,15,17H,2-6,9-10,12H2,1H3,(H,23,28)(H,24,27,30)
InChIKeyFNSRVPSKPDYPSO-UHFFFAOYSA-N
MW543.43 g/mol
LogP2.68
Rot. Bonds4

About cyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

cyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4946235) has the molecular formula C21H26IN3O4S and a molecular weight of 543.43 g/mol. Its IUPAC name is cyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4946235
Molecular FormulaC21H26IN3O4S
Molecular Weight543.43 g/mol
Exact Mass543.07
IUPAC Namecyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC2CCCCC2)cc1I
InChIInChI=1S/C21H26IN3O4S/c1-13-7-8-14(11-16(13)22)19(27)24-21(30)25-10-9-23-20(28)17(25)12-18(26)29-15-5-3-2-4-6-15/h7-8,11,15,17H,2-6,9-10,12H2,1H3,(H,23,28)(H,24,27,30)
InChIKeyFNSRVPSKPDYPSO-UHFFFAOYSA-N
XLogP2.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4934173
cyclohexyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4935904
methyl 2-[(2S)-1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 2234110
cyclohexyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 4946188
cyclohexyl 2-[1-[(2-fluorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950450
ethyl 2-[(2R)-1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 2234591
methyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4927027
decyl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094110
2-ethoxyethyl 2-[1-[(3-bromo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4960884
cyclohexyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293213
cyclohexyl 2-[(2S)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293218
butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17097109

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of cyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4946235) is cyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for cyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is Cc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC2CCCCC2)cc1I.
What is the InChIKey of cyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is FNSRVPSKPDYPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26IN3O4S/c1-13-7-8-14(11-16(13)22)19(27)24-21(30)25-10-9-23-20(28)17(25)12-18(26)29-15-5-3-2-4-6-15/h7-8,11,15,17H,2-6,9-10,12H2,1H3,(H,23,28)(H,24,27,30).
What are the key properties of cyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
cyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 543.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[1-[(3-iodo-4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4946235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).