2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide

C21H28N4O4S — CID 1195958

IUPAC2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(C(=O)N(Cc2nc(C(=O)NCC(C)C)cs2)CC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H28N4O4S/c1-13(2)9-22-20(26)17-12-30-19(23-17)11-24(10-14(3)4)21(27)16-7-6-15(5)18(8-16)25(28)29/h6-8,12-14H,9-11H2,1-5H3,(H,22,26)
InChIKeyWFTLQGMZTLULIG-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.04
Rot. Bonds9

About 2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide

2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 1195958) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
PubChem CID1195958
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCc1ccc(C(=O)N(Cc2nc(C(=O)NCC(C)C)cs2)CC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C21H28N4O4S/c1-13(2)9-22-20(26)17-12-30-19(23-17)11-24(10-14(3)4)21(27)16-7-6-15(5)18(8-16)25(28)29/h6-8,12-14H,9-11H2,1-5H3,(H,22,26)
InChIKeyWFTLQGMZTLULIG-UHFFFAOYSA-N
XLogP4.04
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.04
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

ethyl 2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-thiazole-4-carboxylate
CID 1198422
2-[[benzoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1195929
2-[[(3,5-dichlorobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1195970
4-methyl-N,N-bis(3-methylbutyl)-3-nitrobenzamide
CID 60520289
N-(3-methylbutyl)-2-[[3-methylbutyl-(4-methyl-3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3620421
2-[[4-chlorobutanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 4600664
2-[[cyclobutanecarbonyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 1195959
N-(2-methylpropyl)-2-[[2-methylpropyl-(3-nitrobenzoyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3643941
4-methyl-N-[2-[[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-3-nitrobenzamide
CID 4169626
N-(2-methylpropyl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzamide
CID 27538967
N-(2-aminobutyl)-4-methyl-3-nitrobenzamide
CID 55230873
4-methyl-N-[2-methyl-3-(methylamino)propyl]-3-nitrobenzamide
CID 81486705

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide (CID 1195958) is 2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide is Cc1ccc(C(=O)N(Cc2nc(C(=O)NCC(C)C)cs2)CC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WFTLQGMZTLULIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-13(2)9-22-20(26)17-12-30-19(23-17)11-24(10-14(3)4)21(27)16-7-6-15(5)18(8-16)25(28)29/h6-8,12-14H,9-11H2,1-5H3,(H,22,26).
What are the key properties of 2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-methyl-3-nitrobenzoyl)-(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 1195958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).