2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide

C20H20N4O4S — CID 8780968

IUPAC2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide
SMILESCOc1ccc(-c2nc(NC(=O)c3cc([N+](=O)[O-])ccc3N(C)C)sc2C)cc1
InChIInChI=1S/C20H20N4O4S/c1-12-18(13-5-8-15(28-4)9-6-13)21-20(29-12)22-19(25)16-11-14(24(26)27)7-10-17(16)23(2)3/h5-11H,1-4H3,(H,21,22,25)
InChIKeyNZZUOQHKONKZDX-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.35
Rot. Bonds6

About 2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide

2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide (PubChem CID 8780968) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide
PubChem CID8780968
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide
SMILESCOc1ccc(-c2nc(NC(=O)c3cc([N+](=O)[O-])ccc3N(C)C)sc2C)cc1
InChIInChI=1S/C20H20N4O4S/c1-12-18(13-5-8-15(28-4)9-6-13)21-20(29-12)22-19(25)16-11-14(24(26)27)7-10-17(16)23(2)3/h5-11H,1-4H3,(H,21,22,25)
InChIKeyNZZUOQHKONKZDX-UHFFFAOYSA-N
XLogP4.35
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methyl-2-nitrobenzamide
CID 7916016
N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]-2,4-dinitrobenzamide
CID 124544358
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963292
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylbenzamide
CID 3260995
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3702145
N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 2279983
2-chloro-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 2257408
2-(dimethylamino)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-5-nitrobenzamide
CID 55878556
N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-yl-5-nitrobenzamide
CID 16959511
5-acetamido-2-fluoro-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 60564511
2-fluoro-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 2671533
2-iodo-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 3268654

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide?
The IUPAC name of 2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide (CID 8780968) is 2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide?
The canonical SMILES for 2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide is COc1ccc(-c2nc(NC(=O)c3cc([N+](=O)[O-])ccc3N(C)C)sc2C)cc1.
What is the InChIKey of 2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide?
The InChIKey is NZZUOQHKONKZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-12-18(13-5-8-15(28-4)9-6-13)21-20(29-12)22-19(25)16-11-14(24(26)27)7-10-17(16)23(2)3/h5-11H,1-4H3,(H,21,22,25).
What are the key properties of 2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide?
2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide has a molecular weight of 412.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 8780968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).