N-(furan-2-ylmethyl)-1-[2-(4-nitroanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide

C21H21N5O5S — CID 46136405

IUPACN-(furan-2-ylmethyl)-1-[2-(4-nitroanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccco1)C1CCCN(C(=O)c2csc(Nc3ccc([N+](=O)[O-])cc3)n2)C1
InChIInChI=1S/C21H21N5O5S/c27-19(22-11-17-4-2-10-31-17)14-3-1-9-25(12-14)20(28)18-13-32-21(24-18)23-15-5-7-16(8-6-15)26(29)30/h2,4-8,10,13-14H,1,3,9,11-12H2,(H,22,27)(H,23,24)
InChIKeyGGBKMVARVARYGE-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.56
Rot. Bonds7

About N-(furan-2-ylmethyl)-1-[2-(4-nitroanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide

N-(furan-2-ylmethyl)-1-[2-(4-nitroanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide (PubChem CID 46136405) has the molecular formula C21H21N5O5S and a molecular weight of 455.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-[2-(4-nitroanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-1-[2-(4-nitroanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide
PubChem CID46136405
Molecular FormulaC21H21N5O5S
Molecular Weight455.50 g/mol
Exact Mass455.13
IUPAC NameN-(furan-2-ylmethyl)-1-[2-(4-nitroanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide
SMILESO=C(NCc1ccco1)C1CCCN(C(=O)c2csc(Nc3ccc([N+](=O)[O-])cc3)n2)C1
InChIInChI=1S/C21H21N5O5S/c27-19(22-11-17-4-2-10-31-17)14-3-1-9-25(12-14)20(28)18-13-32-21(24-18)23-15-5-7-16(8-6-15)26(29)30/h2,4-8,10,13-14H,1,3,9,11-12H2,(H,22,27)(H,23,24)
InChIKeyGGBKMVARVARYGE-UHFFFAOYSA-N
XLogP3.56
TPSA130.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 42813146
1-[2-(4-methoxyanilino)-1,3-thiazole-4-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 42813188
N-(furan-2-ylmethyl)-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 51239969
1-(4-fluorobenzoyl)-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 18103397
(3S)-3-N-(furan-2-ylmethyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 7435298
(3S)-1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119174310
1-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167916
(3S)-1-[2-(3-methylanilino)-1,3-thiazole-4-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 93305267
ethyl (3R)-1-[2-(4-methylanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
CID 41201409
(3R)-1-[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]-N-propylpiperidine-3-carboxamide
CID 93305434
2-[4-[2-(cyclohexylamino)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 42876723
(3S)-N-(4-fluorophenyl)-1-[2-(3-methoxyanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide
CID 93305453

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-1-[2-(4-nitroanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-1-[2-(4-nitroanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide (CID 46136405) is N-(furan-2-ylmethyl)-1-[2-(4-nitroanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-1-[2-(4-nitroanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-1-[2-(4-nitroanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide is O=C(NCc1ccco1)C1CCCN(C(=O)c2csc(Nc3ccc([N+](=O)[O-])cc3)n2)C1.
What is the InChIKey of N-(furan-2-ylmethyl)-1-[2-(4-nitroanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide?
The InChIKey is GGBKMVARVARYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S/c27-19(22-11-17-4-2-10-31-17)14-3-1-9-25(12-14)20(28)18-13-32-21(24-18)23-15-5-7-16(8-6-15)26(29)30/h2,4-8,10,13-14H,1,3,9,11-12H2,(H,22,27)(H,23,24).
What are the key properties of N-(furan-2-ylmethyl)-1-[2-(4-nitroanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide?
N-(furan-2-ylmethyl)-1-[2-(4-nitroanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide has a molecular weight of 455.50 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-1-[2-(4-nitroanilino)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 46136405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).