1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

C20H25N5O4S — CID 55856375

IUPAC1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1csc(NC(=O)C2CCN(CCC(=O)Nc3cc([N+](=O)[O-])ccc3C)CC2)n1
InChIInChI=1S/C20H25N5O4S/c1-13-3-4-16(25(28)29)11-17(13)22-18(26)7-10-24-8-5-15(6-9-24)19(27)23-20-21-14(2)12-30-20/h3-4,11-12,15H,5-10H2,1-2H3,(H,22,26)(H,21,23,27)
InChIKeyQWGLLSYSLNINLG-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.35
Rot. Bonds7

About 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 55856375) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID55856375
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1csc(NC(=O)C2CCN(CCC(=O)Nc3cc([N+](=O)[O-])ccc3C)CC2)n1
InChIInChI=1S/C20H25N5O4S/c1-13-3-4-16(25(28)29)11-17(13)22-18(26)7-10-24-8-5-15(6-9-24)19(27)23-20-21-14(2)12-30-20/h3-4,11-12,15H,5-10H2,1-2H3,(H,22,26)(H,21,23,27)
InChIKeyQWGLLSYSLNINLG-UHFFFAOYSA-N
XLogP3.35
TPSA117.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.35
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'}

Analyze 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide with MolForge

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Related Compounds

1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907912
3-[4-(hydroxymethyl)piperidin-1-yl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 110899307
1-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55857531
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602
N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55843135
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425
3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 111113845
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55857016
N-(2-methyl-5-nitrophenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 46628946
N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide
CID 55951639
N-(2-methoxyphenyl)-1-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 37177131

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 55856375) is 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is Cc1csc(NC(=O)C2CCN(CCC(=O)Nc3cc([N+](=O)[O-])ccc3C)CC2)n1.
What is the InChIKey of 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is QWGLLSYSLNINLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-13-3-4-16(25(28)29)11-17(13)22-18(26)7-10-24-8-5-15(6-9-24)19(27)23-20-21-14(2)12-30-20/h3-4,11-12,15H,5-10H2,1-2H3,(H,22,26)(H,21,23,27).
What are the key properties of 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide?
1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methyl-5-nitroanilino)-3-oxopropyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55856375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).