(2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone

C20H22N4O2S — CID 30096086

IUPAC(2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
SMILESO=C([C@H](Sc1nncn1Cc1ccco1)c1ccccc1)N1CCCCC1
InChIInChI=1S/C20H22N4O2S/c25-19(23-11-5-2-6-12-23)18(16-8-3-1-4-9-16)27-20-22-21-15-24(20)14-17-10-7-13-26-17/h1,3-4,7-10,13,15,18H,2,5-6,11-12,14H2/t18-/m1/s1
InChIKeyUBTLIZYZGAOOCC-GOSISDBHSA-N
MW382.49 g/mol
LogP3.77
Rot. Bonds6

About (2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone

(2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone (PubChem CID 30096086) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is (2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name(2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
PubChem CID30096086
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name(2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
SMILESO=C([C@H](Sc1nncn1Cc1ccco1)c1ccccc1)N1CCCCC1
InChIInChI=1S/C20H22N4O2S/c25-19(23-11-5-2-6-12-23)18(16-8-3-1-4-9-16)27-20-22-21-15-24(20)14-17-10-7-13-26-17/h1,3-4,7-10,13,15,18H,2,5-6,11-12,14H2/t18-/m1/s1
InChIKeyUBTLIZYZGAOOCC-GOSISDBHSA-N
XLogP3.77
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone with MolForge

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Related Compounds

(2S)-2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25362239
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 55485114
2-[[4-(furan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18153509
(2R)-2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 39967191
N-ethyl-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 51300392
(2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylpropanamide
CID 51645623
(2R)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 25334173
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 51300461
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 17435078
2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-2-phenyl-1-piperidin-1-ylethanone
CID 46673073
2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 18132828
2-[1-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 55481991

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone?
The IUPAC name of (2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone (CID 30096086) is (2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone.
What is the SMILES notation for (2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone?
The canonical SMILES for (2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone is O=C([C@H](Sc1nncn1Cc1ccco1)c1ccccc1)N1CCCCC1.
What is the InChIKey of (2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone?
The InChIKey is UBTLIZYZGAOOCC-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N4O2S/c25-19(23-11-5-2-6-12-23)18(16-8-3-1-4-9-16)27-20-22-21-15-24(20)14-17-10-7-13-26-17/h1,3-4,7-10,13,15,18H,2,5-6,11-12,14H2/t18-/m1/s1.
What are the key properties of (2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone?
(2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone has a molecular weight of 382.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 30096086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).