benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene

C21H22N4O4S — CID 174575129

IUPACbenzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene
SMILESO=C(OCc1ccccc1)N1CCN(c2nccs2)CC1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C15H17N3O2S.C6H5NO2/c19-15(20-12-13-4-2-1-3-5-13)18-9-7-17(8-10-18)14-16-6-11-21-14;8-7(9)6-4-2-1-3-5-6/h1-6,11H,7-10,12H2;1-5H
InChIKeyBDDHEZRWEWEYKV-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.20
Rot. Bonds4

About benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene

benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene (PubChem CID 174575129) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene.

Molecular Properties

Compound Namebenzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene
PubChem CID174575129
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Namebenzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene
SMILESO=C(OCc1ccccc1)N1CCN(c2nccs2)CC1.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C15H17N3O2S.C6H5NO2/c19-15(20-12-13-4-2-1-3-5-13)18-9-7-17(8-10-18)14-16-6-11-21-14;8-7(9)6-4-2-1-3-5-6/h1-6,11H,7-10,12H2;1-5H
InChIKeyBDDHEZRWEWEYKV-UHFFFAOYSA-N
XLogP4.20
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
(2S)-1-[(4-nitrophenyl)methyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 51440403
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 130303006
benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 133397615
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
(Z)-oxido-oxidoimino-(4-phenylmethoxycarbonylpiperazin-1-yl)azanium
CID 135411252
N'-(2-phenylmethoxyethyl)-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111600690
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304
2-amino-3-phenyl-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119863941
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene?
The IUPAC name of benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene (CID 174575129) is benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene.
What is the SMILES notation for benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene?
The canonical SMILES for benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene is O=C(OCc1ccccc1)N1CCN(c2nccs2)CC1.O=[N+]([O-])c1ccccc1.
What is the InChIKey of benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene?
The InChIKey is BDDHEZRWEWEYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S.C6H5NO2/c19-15(20-12-13-4-2-1-3-5-13)18-9-7-17(8-10-18)14-16-6-11-21-14;8-7(9)6-4-2-1-3-5-6/h1-6,11H,7-10,12H2;1-5H.
What are the key properties of benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene?
benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene has a molecular weight of 426.50 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1,3-thiazol-2-yl)piperazine-1-carboxylate;nitrobenzene is sourced from PubChem (CID 174575129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).