4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide

C18H23N5O3S — CID 133272989

IUPAC4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide
SMILESCCc1nc(CN2CCN(c3ccc(C(=O)NC)cc3[N+](=O)[O-])CC2)cs1
InChIInChI=1S/C18H23N5O3S/c1-3-17-20-14(12-27-17)11-21-6-8-22(9-7-21)15-5-4-13(18(24)19-2)10-16(15)23(25)26/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,19,24)
InChIKeyXVUIQFQFXLXYBV-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.30
Rot. Bonds6

About 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide

4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide (PubChem CID 133272989) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide
PubChem CID133272989
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC Name4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide
SMILESCCc1nc(CN2CCN(c3ccc(C(=O)NC)cc3[N+](=O)[O-])CC2)cs1
InChIInChI=1S/C18H23N5O3S/c1-3-17-20-14(12-27-17)11-21-6-8-22(9-7-21)15-5-4-13(18(24)19-2)10-16(15)23(25)26/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,19,24)
InChIKeyXVUIQFQFXLXYBV-UHFFFAOYSA-N
XLogP2.30
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.30
H-Bond Donors ≤ 51
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

4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 30019503
N,N-diethyl-4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrobenzenesulfonamide
CID 55531079
2-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-5-nitrobenzonitrile
CID 133272917
[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24590537
4-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepan-1-yl]-N-methyl-3-nitrobenzamide
CID 133344893
N-ethyl-4-[4-(methylcarbamoyl)-2-nitrophenyl]piperazine-1-carboxamide
CID 133367068
4-(4-hydroxypiperidin-1-yl)-N-methyl-3-nitrobenzamide
CID 47370355
4-[4-(cyclopropylamino)piperidin-1-yl]-N-methyl-3-nitrobenzamide
CID 133381220
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7551438
4-(4,4-dimethylazepan-1-yl)-N-methyl-3-nitrobenzamide
CID 133323339
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 78998954
N-cyclopropyl-4-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-3-nitrobenzamide
CID 133342739

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide (CID 133272989) is 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide is CCc1nc(CN2CCN(c3ccc(C(=O)NC)cc3[N+](=O)[O-])CC2)cs1.
What is the InChIKey of 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide?
The InChIKey is XVUIQFQFXLXYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-3-17-20-14(12-27-17)11-21-6-8-22(9-7-21)15-5-4-13(18(24)19-2)10-16(15)23(25)26/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,19,24).
What are the key properties of 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide?
4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide has a molecular weight of 389.48 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 133272989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).