pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

C21H26N4O6S — CID 17176314

IUPACpentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H26N4O6S/c1-2-3-4-12-31-19(27)14-17-20(28)22-10-11-24(17)21(32)23-18(26)9-8-15-6-5-7-16(13-15)25(29)30/h5-9,13,17H,2-4,10-12,14H2,1H3,(H,22,28)(H,23,26,32)/b9-8+
InChIKeyNVYJUTFYQMTELI-CMDGGOBGSA-N
MW462.53 g/mol
LogP1.93
Rot. Bonds9

About pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate

pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17176314) has the molecular formula C21H26N4O6S and a molecular weight of 462.53 g/mol. Its IUPAC name is pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namepentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID17176314
Molecular FormulaC21H26N4O6S
Molecular Weight462.53 g/mol
Exact Mass462.16
IUPAC Namepentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESCCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H26N4O6S/c1-2-3-4-12-31-19(27)14-17-20(28)22-10-11-24(17)21(32)23-18(26)9-8-15-6-5-7-16(13-15)25(29)30/h5-9,13,17H,2-4,10-12,14H2,1H3,(H,22,28)(H,23,26,32)/b9-8+
InChIKeyNVYJUTFYQMTELI-CMDGGOBGSA-N
XLogP1.93
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-phenoxyethyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17176261
propyl 2-[1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17176001
propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 4926296
dodecyl 2-[1-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17086515
butyl 2-[1-[(E)-3-(4-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 17186949
methyl 2-[3-oxo-1-(3-phenylprop-2-enoylcarbamothioyl)piperazin-2-yl]acetate
CID 4927019
ethyl 2-[1-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4552183
dodecyl 2-[3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 17086499
pentyl 2-[3-oxo-1-(thiophene-2-carbonylcarbamothioyl)piperazin-2-yl]acetate
CID 17073557
decyl 2-[1-[(2,2-diphenylacetyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094107
decyl 2-[1-[(2-chlorobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17094098
pentyl 2-[3-oxo-1-[(3-propan-2-yloxybenzoyl)carbamothioyl]piperazin-2-yl]acetate
CID 17142769

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17176314) is pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCCCCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is NVYJUTFYQMTELI-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H26N4O6S/c1-2-3-4-12-31-19(27)14-17-20(28)22-10-11-24(17)21(32)23-18(26)9-8-15-6-5-7-16(13-15)25(29)30/h5-9,13,17H,2-4,10-12,14H2,1H3,(H,22,28)(H,23,26,32)/b9-8+.
What are the key properties of pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate?
pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 462.53 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[1-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17176314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).