1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

C26H29N5O3S — CID 1154853

IUPAC1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(COc2cccc3cccnc23)n1Cc1ccco1
InChIInChI=1S/C26H29N5O3S/c1-18-7-3-8-19(2)31(18)24(32)17-35-26-29-28-23(30(26)15-21-11-6-14-33-21)16-34-22-12-4-9-20-10-5-13-27-25(20)22/h4-6,9-14,18-19H,3,7-8,15-17H2,1-2H3/t18-,19+
InChIKeyABMTVHNONMDQFT-KDURUIRLSA-N
MW491.62 g/mol
LogP4.93
Rot. Bonds8

About 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 1154853) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID1154853
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(COc2cccc3cccnc23)n1Cc1ccco1
InChIInChI=1S/C26H29N5O3S/c1-18-7-3-8-19(2)31(18)24(32)17-35-26-29-28-23(30(26)15-21-11-6-14-33-21)16-34-22-12-4-9-20-10-5-13-27-25(20)22/h4-6,9-14,18-19H,3,7-8,15-17H2,1-2H3/t18-,19+
InChIKeyABMTVHNONMDQFT-KDURUIRLSA-N
XLogP4.93
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163752
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1163751
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 135839082
N-cyclohexyl-2-[[4-(furan-2-ylmethyl)-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1176929
N,N-diethyl-2-[[4-(furan-2-ylmethyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154832
2-[[4-ethyl-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864116
N-cyclopropyl-2-[[4-(furan-2-ylmethyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43812670
N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1173967
2-[[4-benzyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 1172607
2-[[5-[(4-chlorophenoxy)methyl]-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2488781
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-ethyl-5-[(3-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1172592
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 21373696

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 1154853) is 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is C[C@@H]1CCC[C@H](C)N1C(=O)CSc1nnc(COc2cccc3cccnc23)n1Cc1ccco1.
What is the InChIKey of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is ABMTVHNONMDQFT-KDURUIRLSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-18-7-3-8-19(2)31(18)24(32)17-35-26-29-28-23(30(26)15-21-11-6-14-33-21)16-34-22-12-4-9-20-10-5-13-27-25(20)22/h4-6,9-14,18-19H,3,7-8,15-17H2,1-2H3/t18-,19+.
What are the key properties of 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 491.62 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(furan-2-ylmethyl)-5-(quinolin-8-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 1154853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).