butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C25H37N3O5S — CID 4959272

IUPACbutyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC)cc1
InChIInChI=1S/C25H37N3O5S/c1-3-5-7-8-9-17-32-20-12-10-19(11-13-20)23(30)27-25(34)28-15-14-26-24(31)21(28)18-22(29)33-16-6-4-2/h10-13,21H,3-9,14-18H2,1-2H3,(H,26,31)(H,27,30,34)
InChIKeyPPKFMQRBWJJNCJ-UHFFFAOYSA-N
MW491.65 g/mol
LogP3.58
Rot. Bonds13

About butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4959272) has the molecular formula C25H37N3O5S and a molecular weight of 491.65 g/mol. Its IUPAC name is butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4959272
Molecular FormulaC25H37N3O5S
Molecular Weight491.65 g/mol
Exact Mass491.25
IUPAC Namebutyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC)cc1
InChIInChI=1S/C25H37N3O5S/c1-3-5-7-8-9-17-32-20-12-10-19(11-13-20)23(30)27-25(34)28-15-14-26-24(31)21(28)18-22(29)33-16-6-4-2/h10-13,21H,3-9,14-18H2,1-2H3,(H,26,31)(H,27,30,34)
InChIKeyPPKFMQRBWJJNCJ-UHFFFAOYSA-N
XLogP3.58
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.65
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-[1-[(4-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073584
2-methoxyethyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959398
2-methoxyethyl 2-[3-oxo-1-[(4-pentoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 4959386
propyl 2-[1-[(4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4936660
dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086538
decyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094121
methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate
CID 17178625
benzyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4950964
propyl 2-[(2R)-3-oxo-1-[(4-propoxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 8757290
butyl 2-[(2R)-1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 9298415
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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4959272) is butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCOc1ccc(C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC)cc1.
What is the InChIKey of butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is PPKFMQRBWJJNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5S/c1-3-5-7-8-9-17-32-20-12-10-19(11-13-20)23(30)27-25(34)28-15-14-26-24(31)21(28)18-22(29)33-16-6-4-2/h10-13,21H,3-9,14-18H2,1-2H3,(H,26,31)(H,27,30,34).
What are the key properties of butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 491.65 g/mol, XLogP of 3.58, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4959272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).