2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

C21H17N5O5S2 — CID 3678647

IUPAC2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1csc(C2CCN(C(=O)c3cc4ccccc4o3)CC2)n1
InChIInChI=1S/C21H17N5O5S2/c27-18(24-21-22-10-17(33-21)26(29)30)14-11-32-19(23-14)12-5-7-25(8-6-12)20(28)16-9-13-3-1-2-4-15(13)31-16/h1-4,9-12H,5-8H2,(H,22,24,27)
InChIKeyKWCRBIUUCBVGRY-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.53
Rot. Bonds5

About 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 3678647) has the molecular formula C21H17N5O5S2 and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID3678647
Molecular FormulaC21H17N5O5S2
Molecular Weight483.53 g/mol
Exact Mass483.07
IUPAC Name2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1csc(C2CCN(C(=O)c3cc4ccccc4o3)CC2)n1
InChIInChI=1S/C21H17N5O5S2/c27-18(24-21-22-10-17(33-21)26(29)30)14-11-32-19(23-14)12-5-7-25(8-6-12)20(28)16-9-13-3-1-2-4-15(13)31-16/h1-4,9-12H,5-8H2,(H,22,24,27)
InChIKeyKWCRBIUUCBVGRY-UHFFFAOYSA-N
XLogP4.53
TPSA131.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 3809352
2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 23849343
2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(2-methylquinolin-4-yl)-1,3-thiazole-4-carboxamide
CID 23935966
2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(2,3-dihydro-1H-inden-1-yl)-1,3-thiazole-4-carboxamide
CID 23734959
2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 23855448
1-benzofuran-2-yl-[4-[4-[4-(2-methoxyphenyl)piperidine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 3751575
ethyl 2-[4-[2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazin-1-yl]acetate
CID 3449970
2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 4656708
N-(5-chloro-1,3-thiazol-2-yl)-2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 23825748
1-benzofuran-2-yl-[4-(chloromethyl)piperidin-1-yl]methanone
CID 55188193
1-benzofuran-2-yl-(4-thiophen-3-ylpiperidin-1-yl)methanone
CID 71786966
prop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3860060

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 3678647) is 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1ncc([N+](=O)[O-])s1)c1csc(C2CCN(C(=O)c3cc4ccccc4o3)CC2)n1.
What is the InChIKey of 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is KWCRBIUUCBVGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O5S2/c27-18(24-21-22-10-17(33-21)26(29)30)14-11-32-19(23-14)12-5-7-25(8-6-12)20(28)16-9-13-3-1-2-4-15(13)31-16/h1-4,9-12H,5-8H2,(H,22,24,27).
What are the key properties of 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 483.53 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]-N-(5-nitro-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3678647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).