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

C21H21FN4O4S2 — CID 92887126

IUPAC(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
SMILESCc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2nccs2)C1
InChIInChI=1S/C21H21FN4O4S2/c1-14-19(18(30-25-14)9-8-15-5-2-3-7-17(15)22)32(28,29)26-11-4-6-16(13-26)20(27)24-21-23-10-12-31-21/h2-3,5,7-10,12,16H,4,6,11,13H2,1H3,(H,23,24,27)/b9-8+/t16-/m0/s1
InChIKeyLYHCHKQEJSVCMK-FDMDGMSGSA-N
MW476.56 g/mol
LogP3.79
Rot. Bonds6

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

(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide (PubChem CID 92887126) has the molecular formula C21H21FN4O4S2 and a molecular weight of 476.56 g/mol. Its IUPAC name is (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
PubChem CID92887126
Molecular FormulaC21H21FN4O4S2
Molecular Weight476.56 g/mol
Exact Mass476.10
IUPAC Name(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
SMILESCc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2nccs2)C1
InChIInChI=1S/C21H21FN4O4S2/c1-14-19(18(30-25-14)9-8-15-5-2-3-7-17(15)22)32(28,29)26-11-4-6-16(13-26)20(27)24-21-23-10-12-31-21/h2-3,5,7-10,12,16H,4,6,11,13H2,1H3,(H,23,24,27)/b9-8+/t16-/m0/s1
InChIKeyLYHCHKQEJSVCMK-FDMDGMSGSA-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

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide (CID 92887126) is (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide is Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2nccs2)C1.
What is the InChIKey of (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is LYHCHKQEJSVCMK-FDMDGMSGSA-N. The full InChI is InChI=1S/C21H21FN4O4S2/c1-14-19(18(30-25-14)9-8-15-5-2-3-7-17(15)22)32(28,29)26-11-4-6-16(13-26)20(27)24-21-23-10-12-31-21/h2-3,5,7-10,12,16H,4,6,11,13H2,1H3,(H,23,24,27)/b9-8+/t16-/m0/s1.
What are the key properties of (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
(3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-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 (3S)-1-[[5-[(E)-2-(2-fluorophenyl)ethenyl]-3-methyl-1,2-oxazol-4-yl]sulfonyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 92887126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).