1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide

C21H21FN4O4S2 — CID 46351544

IUPAC1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)Nc2nccs2)CC1
InChIInChI=1S/C21H21FN4O4S2/c1-14-19(18(30-25-14)7-6-15-4-2-3-5-17(15)22)32(28,29)26-11-8-16(9-12-26)20(27)24-21-23-10-13-31-21/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,23,24,27)/b7-6+
InChIKeyHKBXFNUBKCLUKY-VOTSOKGWSA-N
MW476.56 g/mol
LogP3.79
Rot. Bonds6

About 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide

1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide (PubChem CID 46351544) has the molecular formula C21H21FN4O4S2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
PubChem CID46351544
Molecular FormulaC21H21FN4O4S2
Molecular Weight476.56 g/mol
Exact Mass476.10
IUPAC Name1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
SMILESCc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)Nc2nccs2)CC1
InChIInChI=1S/C21H21FN4O4S2/c1-14-19(18(30-25-14)7-6-15-4-2-3-5-17(15)22)32(28,29)26-11-8-16(9-12-26)20(27)24-21-23-10-13-31-21/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,23,24,27)/b7-6+
InChIKeyHKBXFNUBKCLUKY-VOTSOKGWSA-N
XLogP3.79
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide (CID 46351544) is 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide is Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)Nc2nccs2)CC1.
What is the InChIKey of 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is HKBXFNUBKCLUKY-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H21FN4O4S2/c1-14-19(18(30-25-14)7-6-15-4-2-3-5-17(15)22)32(28,29)26-11-8-16(9-12-26)20(27)24-21-23-10-13-31-21/h2-7,10,13,16H,8-9,11-12H2,1H3,(H,23,24,27)/b7-6+.
What are the key properties of 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide?
1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 46351544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).