2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide

C17H19ClN4O4S — CID 3567850

IUPAC2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
SMILESCC(C)CCN(CC(=O)Nc1nccs1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H19ClN4O4S/c1-11(2)5-7-21(10-15(23)20-17-19-6-8-27-17)16(24)13-4-3-12(22(25)26)9-14(13)18/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,19,20,23)
InChIKeyNKEUBSLCVOUALJ-UHFFFAOYSA-N
MW410.88 g/mol
LogP3.83
Rot. Bonds8

About 2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide

2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide (PubChem CID 3567850) has the molecular formula C17H19ClN4O4S and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
PubChem CID3567850
Molecular FormulaC17H19ClN4O4S
Molecular Weight410.88 g/mol
Exact Mass410.08
IUPAC Name2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
SMILESCC(C)CCN(CC(=O)Nc1nccs1)C(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H19ClN4O4S/c1-11(2)5-7-21(10-15(23)20-17-19-6-8-27-17)16(24)13-4-3-12(22(25)26)9-14(13)18/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,19,20,23)
InChIKeyNKEUBSLCVOUALJ-UHFFFAOYSA-N
XLogP3.83
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 53.83
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-chloro-N-[3-(dimethylamino)propyl]-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 42771440
2,4-dimethoxy-N-(3-methylbutyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 3559563
2-chloro-N-(3-methylbutyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]propanamide
CID 3412435
2-chloro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitro-N-propan-2-ylbenzamide
CID 4668277
N-(3-methylbutyl)-N-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 3460973
2-chloro-N-hexyl-4-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 42769043
2-chloro-N-hexyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-nitrobenzamide
CID 4126821
2-[acetyl(2-methylpropyl)amino]-N-(1,3-thiazol-2-yl)acetamide
CID 813261
2-chloro-N-ethyl-N-(2-methylbutyl)-4-nitrobenzamide
CID 79480486
2-chloro-N-(3-methylbutyl)-4-nitrobenzamide
CID 874406
2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 7927462
2-[carboxymethyl-(2-chloro-4-nitrobenzoyl)amino]acetic acid
CID 63651342

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide?
The IUPAC name of 2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide (CID 3567850) is 2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide?
The canonical SMILES for 2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide is CC(C)CCN(CC(=O)Nc1nccs1)C(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide?
The InChIKey is NKEUBSLCVOUALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O4S/c1-11(2)5-7-21(10-15(23)20-17-19-6-8-27-17)16(24)13-4-3-12(22(25)26)9-14(13)18/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,19,20,23).
What are the key properties of 2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide?
2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide has a molecular weight of 410.88 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylbutyl)-4-nitro-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 3567850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).