dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C30H47N3O5S — CID 17086538

IUPACdodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C30H47N3O5S/c1-4-5-6-7-8-9-10-11-12-13-20-37-27(34)21-26-29(36)31-18-19-33(26)30(39)32-28(35)24-14-16-25(17-15-24)38-22-23(2)3/h14-17,23,26H,4-13,18-22H2,1-3H3,(H,31,36)(H,32,35,39)
InChIKeyKYKGTEGOBMLDQJ-UHFFFAOYSA-N
MW561.79 g/mol
LogP5.39
Rot. Bonds17

About dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17086538) has the molecular formula C30H47N3O5S and a molecular weight of 561.79 g/mol. Its IUPAC name is dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17086538
Molecular FormulaC30H47N3O5S
Molecular Weight561.79 g/mol
Exact Mass561.32
IUPAC Namedodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C30H47N3O5S/c1-4-5-6-7-8-9-10-11-12-13-20-37-27(34)21-26-29(36)31-18-19-33(26)30(39)32-28(35)24-14-16-25(17-15-24)38-22-23(2)3/h14-17,23,26H,4-13,18-22H2,1-3H3,(H,31,36)(H,32,35,39)
InChIKeyKYKGTEGOBMLDQJ-UHFFFAOYSA-N
XLogP5.39
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.79
LogP ≤ 55.39
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

butyl 2-[1-[(4-heptoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959272
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
decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17140694
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
pentyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073611
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

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17086538) is dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(OCC(C)C)cc1.
What is the InChIKey of dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is KYKGTEGOBMLDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O5S/c1-4-5-6-7-8-9-10-11-12-13-20-37-27(34)21-26-29(36)31-18-19-33(26)30(39)32-28(35)24-14-16-25(17-15-24)38-22-23(2)3/h14-17,23,26H,4-13,18-22H2,1-3H3,(H,31,36)(H,32,35,39).
What are the key properties of dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 561.79 g/mol, XLogP of 5.39, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17086538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).