decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C25H37N3O5S — CID 17094132

IUPACdecyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1OC
InChIInChI=1S/C25H37N3O5S/c1-3-4-5-6-7-8-9-12-17-33-22(29)18-20-24(31)26-15-16-28(20)25(34)27-23(30)19-13-10-11-14-21(19)32-2/h10-11,13-14,20H,3-9,12,15-18H2,1-2H3,(H,26,31)(H,27,30,34)
InChIKeyMEHVMUCFNBTTOE-UHFFFAOYSA-N
MW491.65 g/mol
LogP3.58
Rot. Bonds13

About decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17094132) has the molecular formula C25H37N3O5S and a molecular weight of 491.65 g/mol. Its IUPAC name is decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namedecyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17094132
Molecular FormulaC25H37N3O5S
Molecular Weight491.65 g/mol
Exact Mass491.25
IUPAC Namedecyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1OC
InChIInChI=1S/C25H37N3O5S/c1-3-4-5-6-7-8-9-12-17-33-22(29)18-20-24(31)26-15-16-28(20)25(34)27-23(30)19-13-10-11-14-21(19)32-2/h10-11,13-14,20H,3-9,12,15-18H2,1-2H3,(H,26,31)(H,27,30,34)
InChIKeyMEHVMUCFNBTTOE-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

dodecyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086573
decyl 2-[1-[(5-bromo-2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094605
butyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17356044
3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4933920
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
2-ethoxyethyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4960891
2-phenoxyethyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942695
benzyl 2-[1-[(2-hexoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4942652
dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086515
propyl 2-[1-[[2-(2-methoxyethoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17355988
decyl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094110
decyl 2-[1-[(4-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094121

Frequently Asked Questions

What is the IUPAC name of decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17094132) is decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCCCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccccc1OC.
What is the InChIKey of decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is MEHVMUCFNBTTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O5S/c1-3-4-5-6-7-8-9-12-17-33-22(29)18-20-24(31)26-15-16-28(20)25(34)27-23(30)19-13-10-11-14-21(19)32-2/h10-11,13-14,20H,3-9,12,15-18H2,1-2H3,(H,26,31)(H,27,30,34).
What are the key properties of decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
decyl 2-[1-[(2-methoxybenzoyl)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 decyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17094132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).