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

C17H16N4O3S2 — CID 24532528

IUPAC2-(methylamino)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(-c2csc(C)n2)s1
InChIInChI=1S/C17H16N4O3S2/c1-10-20-15(9-25-10)16-6-4-12(26-16)8-19-17(22)13-7-11(21(23)24)3-5-14(13)18-2/h3-7,9,18H,8H2,1-2H3,(H,19,22)
InChIKeyLMUWFXNOWMCSEV-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.06
Rot. Bonds6

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

2-(methylamino)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-nitrobenzamide (PubChem CID 24532528) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-(methylamino)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-(methylamino)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-nitrobenzamide
PubChem CID24532528
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC Name2-(methylamino)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-nitrobenzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(-c2csc(C)n2)s1
InChIInChI=1S/C17H16N4O3S2/c1-10-20-15(9-25-10)16-6-4-12(26-16)8-19-17(22)13-7-11(21(23)24)3-5-14(13)18-2/h3-7,9,18H,8H2,1-2H3,(H,19,22)
InChIKeyLMUWFXNOWMCSEV-UHFFFAOYSA-N
XLogP4.06
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
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

N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-6-nitro-1,3-benzodioxole-5-carboxamide
CID 24641513
2-(methylamino)-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 60972399
2,4,5-trimethoxy-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]benzamide
CID 40707333
N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963337
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitrobenzamide
CID 61284015
3-fluoro-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]benzamide
CID 17488005
2,4-dimethoxy-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]benzamide
CID 8940470
3-methyl-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]benzamide
CID 17488570
4-cyano-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]benzamide
CID 8940458
3-methoxy-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]benzamide
CID 8940413
2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide
CID 115616666
N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 46415800

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-nitrobenzamide?
The IUPAC name of 2-(methylamino)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-nitrobenzamide (CID 24532528) is 2-(methylamino)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-nitrobenzamide.
What is the SMILES notation for 2-(methylamino)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-nitrobenzamide?
The canonical SMILES for 2-(methylamino)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-nitrobenzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(-c2csc(C)n2)s1.
What is the InChIKey of 2-(methylamino)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-nitrobenzamide?
The InChIKey is LMUWFXNOWMCSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-10-20-15(9-25-10)16-6-4-12(26-16)8-19-17(22)13-7-11(21(23)24)3-5-14(13)18-2/h3-7,9,18H,8H2,1-2H3,(H,19,22).
What are the key properties of 2-(methylamino)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-nitrobenzamide?
2-(methylamino)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-nitrobenzamide has a molecular weight of 388.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]-5-nitrobenzamide is sourced from PubChem (CID 24532528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).