N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide

C18H22N4O4S — CID 3460973

IUPACN-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide
SMILESCc1csc(NC(=O)CN(CCC(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H22N4O4S/c1-12(2)8-9-21(10-16(23)20-18-19-13(3)11-27-18)17(24)14-4-6-15(7-5-14)22(25)26/h4-7,11-12H,8-10H2,1-3H3,(H,19,20,23)
InChIKeyWJOHZNYIQIRZHC-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.49
Rot. Bonds8

About N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide

N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide (PubChem CID 3460973) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide
PubChem CID3460973
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide
SMILESCc1csc(NC(=O)CN(CCC(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H22N4O4S/c1-12(2)8-9-21(10-16(23)20-18-19-13(3)11-27-18)17(24)14-4-6-15(7-5-14)22(25)26/h4-7,11-12H,8-10H2,1-3H3,(H,19,20,23)
InChIKeyWJOHZNYIQIRZHC-UHFFFAOYSA-N
XLogP3.49
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.49
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'}

Analyze N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 4054310
N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]naphthalene-2-carboxamide
CID 4164205
3-methoxy-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 5009561
2-chloro-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide
CID 4052949
N-ethyl-4-methyl-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 814196
4-tert-butyl-N-[2-(dimethylamino)ethyl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 4158385
2-[2-(dimethylamino)ethyl-(4-nitrophenyl)sulfonylamino]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3369626
N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-3-nitrobenzamide
CID 5112886
4-chloro-N-[2-(diethylamino)ethyl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 3488841
4-chloro-N-[3-(dimethylamino)propyl]-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 3450536
N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]nonanamide
CID 4188240
3,5,5-trimethyl-N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]hexanamide
CID 4069257

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide?
The IUPAC name of N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide (CID 3460973) is N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide.
What is the SMILES notation for N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide?
The canonical SMILES for N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide is Cc1csc(NC(=O)CN(CCC(C)C)C(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide?
The InChIKey is WJOHZNYIQIRZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-12(2)8-9-21(10-16(23)20-18-19-13(3)11-27-18)17(24)14-4-6-15(7-5-14)22(25)26/h4-7,11-12H,8-10H2,1-3H3,(H,19,20,23).
What are the key properties of N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide?
N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 390.47 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 3460973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).