methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate

C17H20N4O4S — CID 133391198

IUPACmethyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCN(c3nc(C)c(C)s3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4S/c1-11-12(2)26-17(18-11)20-8-6-19(7-9-20)13-4-5-15(21(23)24)14(10-13)16(22)25-3/h4-5,10H,6-9H2,1-3H3
InChIKeyDZDSEHBVKCRGIL-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.78
Rot. Bonds4

About methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate

methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate (PubChem CID 133391198) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate
PubChem CID133391198
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Namemethyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(N2CCN(c3nc(C)c(C)s3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O4S/c1-11-12(2)26-17(18-11)20-8-6-19(7-9-20)13-4-5-15(21(23)24)14(10-13)16(22)25-3/h4-5,10H,6-9H2,1-3H3
InChIKeyDZDSEHBVKCRGIL-UHFFFAOYSA-N
XLogP2.78
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole
CID 133391314
methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
CID 36726166
methyl 5-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-2-nitrobenzoate
CID 36530475
methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 36589739
methyl 2-nitro-5-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzoate
CID 56788013
ethyl 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
methyl 5-[(3S)-3-(methoxymethyl)azepan-1-yl]-2-nitrobenzoate
CID 90291552
4-(4-methoxycarbonyl-3-nitrophenyl)piperazine-1-carboxylic acid
CID 138505197
2-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-4,5-dimethyl-1,3-thiazole
CID 133391156
methyl 2-nitro-5-pyrazol-1-ylbenzoate
CID 58565081
methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
CID 36722872
methyl 5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-nitrobenzoate
CID 25349495

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate?
The IUPAC name of methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate (CID 133391198) is methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate is COC(=O)c1cc(N2CCN(c3nc(C)c(C)s3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate?
The InChIKey is DZDSEHBVKCRGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-11-12(2)26-17(18-11)20-8-6-19(7-9-20)13-4-5-15(21(23)24)14(10-13)16(22)25-3/h4-5,10H,6-9H2,1-3H3.
What are the key properties of methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate?
methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate has a molecular weight of 376.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-2-nitrobenzoate is sourced from PubChem (CID 133391198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).