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

C15H18N4O3S — CID 108737167

IUPAC4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
SMILESCc1nc(C(C)NC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C15H18N4O3S/c1-9(12-8-23-10(2)17-12)16-15(20)11-5-6-13(18(3)4)14(7-11)19(21)22/h5-9H,1-4H3,(H,16,20)
InChIKeyZLXJGJPOSQAGHN-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.92
Rot. Bonds5

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

4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide (PubChem CID 108737167) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
PubChem CID108737167
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
SMILESCc1nc(C(C)NC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cs1
InChIInChI=1S/C15H18N4O3S/c1-9(12-8-23-10(2)17-12)16-15(20)11-5-6-13(18(3)4)14(7-11)19(21)22/h5-9H,1-4H3,(H,16,20)
InChIKeyZLXJGJPOSQAGHN-UHFFFAOYSA-N
XLogP2.92
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-nitrobenzamide
CID 108737296
2-hydroxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide
CID 167884060
4-chloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 108760051
3,4-dimethoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 108760036
2-ethyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]pyridine-4-carboxamide
CID 90650191
N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 108737244
4-(dimethylamino)-N-[(4-methoxyphenyl)-phenylmethyl]-3-nitrobenzamide
CID 46527614
4-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-3-nitro-N-propan-2-ylbenzamide
CID 133463472
4-(dimethylamino)-N-(4-methyl-2-pyridinyl)-3-nitrobenzamide
CID 35027996
3-ethoxy-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 108737233
2,4-dichloro-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 108737213
4-(dimethylamino)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-3-nitrobenzamide
CID 108738372

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide (CID 108737167) is 4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide is Cc1nc(C(C)NC(=O)c2ccc(N(C)C)c([N+](=O)[O-])c2)cs1.
What is the InChIKey of 4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide?
The InChIKey is ZLXJGJPOSQAGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-9(12-8-23-10(2)17-12)16-15(20)11-5-6-13(18(3)4)14(7-11)19(21)22/h5-9H,1-4H3,(H,16,20).
What are the key properties of 4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide?
4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide has a molecular weight of 334.40 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 108737167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).