2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

C20H20N4O3S — CID 24593968

IUPAC2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(CN(C)CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C20H20N4O3S/c1-14-6-8-15(9-7-14)11-23(2)12-19(25)22-20-21-18(13-28-20)16-4-3-5-17(10-16)24(26)27/h3-10,13H,11-12H2,1-2H3,(H,21,22,25)
InChIKeyIBGVNJORMAEXIX-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.10
Rot. Bonds7

About 2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 24593968) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID24593968
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(CN(C)CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1
InChIInChI=1S/C20H20N4O3S/c1-14-6-8-15(9-7-14)11-23(2)12-19(25)22-20-21-18(13-28-20)16-4-3-5-17(10-16)24(26)27/h3-10,13H,11-12H2,1-2H3,(H,21,22,25)
InChIKeyIBGVNJORMAEXIX-UHFFFAOYSA-N
XLogP4.10
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.10
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

2-[(4-ethoxyphenyl)methyl-methylamino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 24593908
2-[methyl-[2-(3-methylphenoxy)ethyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 16961838
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
2-[4-(4-methylphenyl)phenoxy]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19180746
2-(4-methylsulfanylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 18586787
2-(3-fluorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 51532810
2-(4-methoxy-3-methylphenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 16848061
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]nonanamide
CID 4874226
5-methyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1247348
N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2-(2,3,5-trimethylphenoxy)acetamide
CID 19178918
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 23743450
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 19178509

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide (CID 24593968) is 2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is Cc1ccc(CN(C)CC(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1.
What is the InChIKey of 2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is IBGVNJORMAEXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-14-6-8-15(9-7-14)11-23(2)12-19(25)22-20-21-18(13-28-20)16-4-3-5-17(10-16)24(26)27/h3-10,13H,11-12H2,1-2H3,(H,21,22,25).
What are the key properties of 2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide?
2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 396.47 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-methylphenyl)methyl]amino]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 24593968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).