(6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one

C23H28N4O6S — CID 160562641

IUPAC(6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)CCN2C(=O)CCC[C@H]2C)nnc1-c1ccco1
InChIInChI=1S/C23H28N4O6S/c1-16-7-4-11-21(28)26(16)12-14-34(29,30)15-20-24-25-23(19-10-6-13-33-19)27(20)22-17(31-2)8-5-9-18(22)32-3/h5-6,8-10,13,16H,4,7,11-12,14-15H2,1-3H3/t16-/m1/s1
InChIKeyYVHGXDUMJFTSGK-MRXNPFEDSA-N
MW488.57 g/mol
LogP2.86
Rot. Bonds9

About (6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one

(6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one (PubChem CID 160562641) has the molecular formula C23H28N4O6S and a molecular weight of 488.57 g/mol. Its IUPAC name is (6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one.

Molecular Properties

Compound Name(6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one
PubChem CID160562641
Molecular FormulaC23H28N4O6S
Molecular Weight488.57 g/mol
Exact Mass488.17
IUPAC Name(6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)CCN2C(=O)CCC[C@H]2C)nnc1-c1ccco1
InChIInChI=1S/C23H28N4O6S/c1-16-7-4-11-21(28)26(16)12-14-34(29,30)15-20-24-25-23(19-10-6-13-33-19)27(20)22-17(31-2)8-5-9-18(22)32-3/h5-6,8-10,13,16H,4,7,11-12,14-15H2,1-3H3/t16-/m1/s1
InChIKeyYVHGXDUMJFTSGK-MRXNPFEDSA-N
XLogP2.86
TPSA116.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one with MolForge

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Related Compounds

2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluoropyridine
CID 158012814
3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 158034912
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylbenzonitrile
CID 158163207
5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(2-pyrrolidin-1-ylethyl)pyridine
CID 158634474
3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 158535319
tert-butyl (3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]piperidine-1-carboxylate
CID 159826936
5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-3-(1,2,3,6-tetrahydropyridin-4-yl)pyridine
CID 147111612
(7S,9aS)-7-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 157498259
tert-butyl-[[2-[3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-5-(furan-2-yl)-1,2,4-triazol-4-yl]-3-methoxyphenyl]methoxy]-dimethylsilane;3-[2-(4-chlorophenyl)ethylsulfonylmethyl]-4-(2-ethyl-6-methoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 158535318
5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine
CID 159241618
3-bromo-5-chloro-2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine;3-bromo-5-chloro-2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine
CID 157290107
(1S)-1-cyclopentyl-3-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol;(1R)-1-cyclopentyl-3-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-ol
CID 161071503

Frequently Asked Questions

What is the IUPAC name of (6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one?
The IUPAC name of (6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one (CID 160562641) is (6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one.
What is the SMILES notation for (6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one?
The canonical SMILES for (6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one is COc1cccc(OC)c1-n1c(CS(=O)(=O)CCN2C(=O)CCC[C@H]2C)nnc1-c1ccco1.
What is the InChIKey of (6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one?
The InChIKey is YVHGXDUMJFTSGK-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28N4O6S/c1-16-7-4-11-21(28)26(16)12-14-34(29,30)15-20-24-25-23(19-10-6-13-33-19)27(20)22-17(31-2)8-5-9-18(22)32-3/h5-6,8-10,13,16H,4,7,11-12,14-15H2,1-3H3/t16-/m1/s1.
What are the key properties of (6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one?
(6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one has a molecular weight of 488.57 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-6-methylpiperidin-2-one is sourced from PubChem (CID 160562641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).