pentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate

C22H31N3O5S — CID 17142769

IUPACpentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C22H31N3O5S/c1-4-5-6-12-29-19(26)14-18-21(28)23-10-11-25(18)22(31)24-20(27)16-8-7-9-17(13-16)30-15(2)3/h7-9,13,15,18H,4-6,10-12,14H2,1-3H3,(H,23,28)(H,24,27,31)
InChIKeyTVRZSXLIOFNOSF-UHFFFAOYSA-N
MW449.57 g/mol
LogP2.41
Rot. Bonds9

About pentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate

pentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate (PubChem CID 17142769) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol. Its IUPAC name is pentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namepentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
PubChem CID17142769
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Namepentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
SMILESCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccc(OC(C)C)c1
InChIInChI=1S/C22H31N3O5S/c1-4-5-6-12-29-19(26)14-18-21(28)23-10-11-25(18)22(31)24-20(27)16-8-7-9-17(13-16)30-15(2)3/h7-9,13,15,18H,4-6,10-12,14H2,1-3H3,(H,23,28)(H,24,27,31)
InChIKeyTVRZSXLIOFNOSF-UHFFFAOYSA-N
XLogP2.41
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 52.41
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

2-methoxyethyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17142764
decyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17140694
ethyl 2-[1-[(3-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4957091
butyl 2-[1-(benzoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4959228
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-methylpropyl 2-[1-[(3-butan-2-yloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17150137
2-methylpropyl 2-[1-[[3-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17140682
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
pentyl 2-[1-[[3-bromo-4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17073611
methyl 4-[[2-(2-decoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]carbamoyl]benzoate
CID 17178625

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The IUPAC name of pentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate (CID 17142769) is pentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate.
What is the SMILES notation for pentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The canonical SMILES for pentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate is CCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1cccc(OC(C)C)c1.
What is the InChIKey of pentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
The InChIKey is TVRZSXLIOFNOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-4-5-6-12-29-19(26)14-18-21(28)23-10-11-25(18)22(31)24-20(27)16-8-7-9-17(13-16)30-15(2)3/h7-9,13,15,18H,4-6,10-12,14H2,1-3H3,(H,23,28)(H,24,27,31).
What are the key properties of pentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate?
pentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate has a molecular weight of 449.57 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate is sourced from PubChem (CID 17142769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).