2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone

C20H34N6O2S2 — CID 124718788

IUPAC2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)n2N)C1
InChIInChI=1S/C20H34N6O2S2/c1-13-5-14(2)8-24(7-13)17(27)11-29-19-22-23-20(26(19)21)30-12-18(28)25-9-15(3)6-16(4)10-25/h13-16H,5-12,21H2,1-4H3/t13-,14-,15-,16-/m1/s1
InChIKeyDTEPMRNWPWTWOK-KLHDSHLOSA-N
MW454.67 g/mol
LogP2.19
Rot. Bonds6

About 2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone

2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone (PubChem CID 124718788) has the molecular formula C20H34N6O2S2 and a molecular weight of 454.67 g/mol. Its IUPAC name is 2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
PubChem CID124718788
Molecular FormulaC20H34N6O2S2
Molecular Weight454.67 g/mol
Exact Mass454.22
IUPAC Name2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)n2N)C1
InChIInChI=1S/C20H34N6O2S2/c1-13-5-14(2)8-24(7-13)17(27)11-29-19-22-23-20(26(19)21)30-12-18(28)25-9-15(3)6-16(4)10-25/h13-16H,5-12,21H2,1-4H3/t13-,14-,15-,16-/m1/s1
InChIKeyDTEPMRNWPWTWOK-KLHDSHLOSA-N
XLogP2.19
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.67
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4137923
2-[[4-Amino-5-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4845047
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2339943
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2339944
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2339945
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 2380014
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 2380015
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 3895182
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)acetamide
CID 18278134
2-[[4-amino-5-[2-[bis(2-methylpropyl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 24377484
2-[[4-amino-5-[2-(dicyclohexylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 24377485
2-[[4-amino-5-[2-(diethylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 24377505

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone (CID 124718788) is 2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone is C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nnc(SCC(=O)N3C[C@H](C)C[C@@H](C)C3)n2N)C1.
What is the InChIKey of 2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The InChIKey is DTEPMRNWPWTWOK-KLHDSHLOSA-N. The full InChI is InChI=1S/C20H34N6O2S2/c1-13-5-14(2)8-24(7-13)17(27)11-29-19-22-23-20(26(19)21)30-12-18(28)25-9-15(3)6-16(4)10-25/h13-16H,5-12,21H2,1-4H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of 2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone has a molecular weight of 454.67 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 124718788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).