4-methyl-N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]benzamide

C13H14N4O3S — CID 102770508

IUPAC4-methyl-N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H14N4O3S/c1-9-2-4-10(5-3-9)12(18)14-6-7-15-13-16-8-11(21-13)17(19)20/h2-5,8H,6-7H2,1H3,(H,14,18)(H,15,16)
InChIKeyXKZCQQGKNQYFRT-UHFFFAOYSA-N
MW306.35 g/mol
LogP2.20
Rot. Bonds6

About 4-methyl-N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]benzamide

4-methyl-N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]benzamide (PubChem CID 102770508) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 4-methyl-N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]benzamide
PubChem CID102770508
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name4-methyl-N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]benzamide
SMILESCc1ccc(C(=O)NCCNc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C13H14N4O3S/c1-9-2-4-10(5-3-9)12(18)14-6-7-15-13-16-8-11(21-13)17(19)20/h2-5,8H,6-7H2,1H3,(H,14,18)(H,15,16)
InChIKeyXKZCQQGKNQYFRT-UHFFFAOYSA-N
XLogP2.20
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
CID 102771295
N-(2-methoxyethyl)-3-[(5-nitro-1,3-thiazol-2-yl)amino]propanamide
CID 102771025
3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol
CID 102770428
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23996192
4-methyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]benzamide
CID 60965045
N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine
CID 102770820
N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine
CID 102770364
4-methoxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3113439
N-[4-(2-methoxyethoxy)butyl]-5-nitro-1,3-thiazol-2-amine
CID 102771044
3-[(4-methylphenyl)sulfonylamino]-N-(5-nitro-1,3-thiazol-2-yl)propanamide
CID 17154103
4-benzoyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3454612
N-[2-[(4-ethyl-1,3-thiazol-2-yl)amino]ethyl]-4-methylbenzamide
CID 62961907

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]benzamide?
The IUPAC name of 4-methyl-N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]benzamide (CID 102770508) is 4-methyl-N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]benzamide is Cc1ccc(C(=O)NCCNc2ncc([N+](=O)[O-])s2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]benzamide?
The InChIKey is XKZCQQGKNQYFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-9-2-4-10(5-3-9)12(18)14-6-7-15-13-16-8-11(21-13)17(19)20/h2-5,8H,6-7H2,1H3,(H,14,18)(H,15,16).
What are the key properties of 4-methyl-N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]benzamide?
4-methyl-N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]benzamide has a molecular weight of 306.35 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(5-nitro-1,3-thiazol-2-yl)amino]ethyl]benzamide is sourced from PubChem (CID 102770508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).