1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

C19H23N5O4S — CID 55857531

IUPAC1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1csc(NC(=O)C2CCN(CC(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)n1
InChIInChI=1S/C19H23N5O4S/c1-12-11-29-19(20-12)22-18(26)14-6-8-23(9-7-14)10-17(25)21-15-4-3-5-16(13(15)2)24(27)28/h3-5,11,14H,6-10H2,1-2H3,(H,21,25)(H,20,22,26)
InChIKeyDNDWTBCMMJFBCP-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.96
Rot. Bonds6

About 1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 55857531) has the molecular formula C19H23N5O4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID55857531
Molecular FormulaC19H23N5O4S
Molecular Weight417.49 g/mol
Exact Mass417.15
IUPAC Name1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1csc(NC(=O)C2CCN(CC(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)n1
InChIInChI=1S/C19H23N5O4S/c1-12-11-29-19(20-12)22-18(26)14-6-8-23(9-7-14)10-17(25)21-15-4-3-5-16(13(15)2)24(27)28/h3-5,11,14H,6-10H2,1-2H3,(H,21,25)(H,20,22,26)
InChIKeyDNDWTBCMMJFBCP-UHFFFAOYSA-N
XLogP2.96
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.96
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

1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55857016
N-(4-methyl-1,3-thiazol-2-yl)-1-(2-nitrobenzoyl)piperidine-4-carboxamide
CID 47067553
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55856375
2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-N-(2-methyl-3-nitrophenyl)acetamide
CID 55519862
ethyl 1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 41313078
1-[2-(2-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 2919057
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methyl-3-nitrophenyl)piperidine-4-carboxamide
CID 38152069
2-(2-methyl-3-nitrophenoxy)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 60518424
2-(4-hydroxypiperidin-1-yl)-N-(2-nitrophenyl)acetamide
CID 31480734
ethyl 1-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 24593683
2-[(3R)-3-aminopyrrolidin-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide;hydrochloride
CID 119905232
1-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-N-phenylpiperidine-4-carboxamide
CID 9134253

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 55857531) is 1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is Cc1csc(NC(=O)C2CCN(CC(=O)Nc3cccc([N+](=O)[O-])c3C)CC2)n1.
What is the InChIKey of 1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is DNDWTBCMMJFBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4S/c1-12-11-29-19(20-12)22-18(26)14-6-8-23(9-7-14)10-17(25)21-15-4-3-5-16(13(15)2)24(27)28/h3-5,11,14H,6-10H2,1-2H3,(H,21,25)(H,20,22,26).
What are the key properties of 1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55857531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).