2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

C18H28N4OS — CID 98754076

IUPAC2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCCn1c([C@H]2CCCN(C(=O)C[C@H]3C[C@H]4CC[C@H]3C4)C2)n[nH]c1=S
InChIInChI=1S/C18H28N4OS/c1-2-22-17(19-20-18(22)24)14-4-3-7-21(11-14)16(23)10-15-9-12-5-6-13(15)8-12/h12-15H,2-11H2,1H3,(H,20,24)/t12-,13-,14-,15+/m0/s1
InChIKeyIOQYIUXUKBMHST-ZQDZILKHSA-N
MW348.52 g/mol
LogP3.49
Rot. Bonds4

About 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 98754076) has the molecular formula C18H28N4OS and a molecular weight of 348.52 g/mol. Its IUPAC name is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID98754076
Molecular FormulaC18H28N4OS
Molecular Weight348.52 g/mol
Exact Mass348.20
IUPAC Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCCn1c([C@H]2CCCN(C(=O)C[C@H]3C[C@H]4CC[C@H]3C4)C2)n[nH]c1=S
InChIInChI=1S/C18H28N4OS/c1-2-22-17(19-20-18(22)24)14-4-3-7-21(11-14)16(23)10-15-9-12-5-6-13(15)8-12/h12-15H,2-11H2,1H3,(H,20,24)/t12-,13-,14-,15+/m0/s1
InChIKeyIOQYIUXUKBMHST-ZQDZILKHSA-N
XLogP3.49
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

[(1S,5R)-6-bicyclo[3.1.0]hexanyl]-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 99813936
(2S)-1-[(3R)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 95289406
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079735
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-piperidin-1-ylethanone
CID 98079737
1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 71942088
1-(4-amino-3-methylpiperidin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 79867611
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114509915
1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone
CID 99846130
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 113344037
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-chloropyrrolidin-1-yl)ethanone
CID 63398230
N-[[(3R)-1-[2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]piperidin-3-yl]methyl]methanesulfonamide
CID 98750463
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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 98754076) is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is CCn1c([C@H]2CCCN(C(=O)C[C@H]3C[C@H]4CC[C@H]3C4)C2)n[nH]c1=S.
What is the InChIKey of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is IOQYIUXUKBMHST-ZQDZILKHSA-N. The full InChI is InChI=1S/C18H28N4OS/c1-2-22-17(19-20-18(22)24)14-4-3-7-21(11-14)16(23)10-15-9-12-5-6-13(15)8-12/h12-15H,2-11H2,1H3,(H,20,24)/t12-,13-,14-,15+/m0/s1.
What are the key properties of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 348.52 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-3-(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 98754076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).