N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide

C18H22N4O4S — CID 3531708

IUPACN-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide
SMILESCCCCCN(CC(=O)Nc1ncc(C)s1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O4S/c1-3-4-5-9-21(12-16(23)20-18-19-11-13(2)27-18)17(24)14-7-6-8-15(10-14)22(25)26/h6-8,10-11H,3-5,9,12H2,1-2H3,(H,19,20,23)
InChIKeyMXACTTROCNPENF-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.63
Rot. Bonds9

About N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide

N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide (PubChem CID 3531708) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide.

Molecular Properties

Compound NameN-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide
PubChem CID3531708
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide
SMILESCCCCCN(CC(=O)Nc1ncc(C)s1)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H22N4O4S/c1-3-4-5-9-21(12-16(23)20-18-19-11-13(2)27-18)17(24)14-7-6-8-15(10-14)22(25)26/h6-8,10-11H,3-5,9,12H2,1-2H3,(H,19,20,23)
InChIKeyMXACTTROCNPENF-UHFFFAOYSA-N
XLogP3.63
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
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-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-pentylnaphthalene-2-carboxamide
CID 4987057
N-butyl-3-methoxy-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 4052929
4-fluoro-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-N-pentylbenzamide
CID 4145952
N-butyl-2,6-dimethoxy-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 3663835
N-hexadecyl-N-(hydroxymethyl)-3-nitrobenzamide
CID 57236294
2-[butyl(dimethylcarbamoyl)amino]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 3424676
N-(3-methoxypropyl)-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 4054596
N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 42732533
N-butyl-2,2-dimethyl-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]propanamide
CID 42663883
3-chloro-N-(cyclopropylmethyl)-N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]benzamide
CID 4559201
N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
CID 9094852
N-(3-methylbutyl)-3-nitro-N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]benzamide
CID 4078312

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide?
The IUPAC name of N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide (CID 3531708) is N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide.
What is the SMILES notation for N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide?
The canonical SMILES for N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide is CCCCCN(CC(=O)Nc1ncc(C)s1)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide?
The InChIKey is MXACTTROCNPENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-3-4-5-9-21(12-16(23)20-18-19-11-13(2)27-18)17(24)14-7-6-8-15(10-14)22(25)26/h6-8,10-11H,3-5,9,12H2,1-2H3,(H,19,20,23).
What are the key properties of N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide?
N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide has a molecular weight of 390.47 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-3-nitro-N-pentylbenzamide is sourced from PubChem (CID 3531708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).