N-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide

C18H19N5O4S — CID 112810121

IUPACN-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1cn2c(CN(C)C(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)c(C)nc2s1
InChIInChI=1S/C18H19N5O4S/c1-11-9-22-15(12(2)20-18(22)28-11)10-21(3)16(24)8-19-17(25)13-5-4-6-14(7-13)23(26)27/h4-7,9H,8,10H2,1-3H3,(H,19,25)
InChIKeyHOQPIJUIFJTDAY-UHFFFAOYSA-N
MW401.45 g/mol
LogP2.31
Rot. Bonds6

About N-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide

N-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 112810121) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is N-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
PubChem CID112810121
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC NameN-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
SMILESCc1cn2c(CN(C)C(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)c(C)nc2s1
InChIInChI=1S/C18H19N5O4S/c1-11-9-22-15(12(2)20-18(22)28-11)10-21(3)16(24)8-19-17(25)13-5-4-6-14(7-13)23(26)27/h4-7,9H,8,10H2,1-3H3,(H,19,25)
InChIKeyHOQPIJUIFJTDAY-UHFFFAOYSA-N
XLogP2.31
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.31
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

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N-[2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24546450
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434
N-(2-hydroxy-2-methylbutyl)-3-nitrobenzamide
CID 65114557
N-(bromomethyl)-3-nitrobenzamide
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2-[[(3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide (CID 112810121) is N-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide is Cc1cn2c(CN(C)C(=O)CNC(=O)c3cccc([N+](=O)[O-])c3)c(C)nc2s1.
What is the InChIKey of N-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
The InChIKey is HOQPIJUIFJTDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-11-9-22-15(12(2)20-18(22)28-11)10-21(3)16(24)8-19-17(25)13-5-4-6-14(7-13)23(26)27/h4-7,9H,8,10H2,1-3H3,(H,19,25).
What are the key properties of N-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide?
N-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 401.45 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 112810121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).