N-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide

C17H28N6O2 — CID 95609973

IUPACN-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCCN(C(=O)CN2CCCC[C@@H]2Cn2cncn2)C1
InChIInChI=1S/C17H28N6O2/c1-14(24)20-15-5-4-8-22(9-15)17(25)11-21-7-3-2-6-16(21)10-23-13-18-12-19-23/h12-13,15-16H,2-11H2,1H3,(H,20,24)/t15-,16+/m0/s1
InChIKeyDGKCCXYJPIGYLJ-JKSUJKDBSA-N
MW348.45 g/mol
LogP0.26
Rot. Bonds5

About N-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide

N-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide (PubChem CID 95609973) has the molecular formula C17H28N6O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide
PubChem CID95609973
Molecular FormulaC17H28N6O2
Molecular Weight348.45 g/mol
Exact Mass348.23
IUPAC NameN-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCCN(C(=O)CN2CCCC[C@@H]2Cn2cncn2)C1
InChIInChI=1S/C17H28N6O2/c1-14(24)20-15-5-4-8-22(9-15)17(25)11-21-7-3-2-6-16(21)10-23-13-18-12-19-23/h12-13,15-16H,2-11H2,1H3,(H,20,24)/t15-,16+/m0/s1
InChIKeyDGKCCXYJPIGYLJ-JKSUJKDBSA-N
XLogP0.26
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-acetamidoethyl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95978835
N-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide
CID 100891285
N-[(3R)-1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]piperidin-3-yl]acetamide
CID 124739797
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 98763927
N-(1-ethylpiperidin-4-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 95307679
(2R)-1-[2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidine-2-carboxamide
CID 95750565
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95979170
1-[3-(methylamino)pyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)ethanone
CID 81470062
1-[[(2S)-1-(3-methylbut-2-enyl)pyrrolidin-2-yl]methyl]-1,2,4-triazole
CID 95333088
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95320874
N-(1,3-thiazol-2-yl)-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 95323473
(3R)-1-[2-(1,2,4-triazol-1-yl)acetyl]piperidine-3-carboxylic acid
CID 28789819

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide (CID 95609973) is N-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide is CC(=O)N[C@H]1CCCN(C(=O)CN2CCCC[C@@H]2Cn2cncn2)C1.
What is the InChIKey of N-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide?
The InChIKey is DGKCCXYJPIGYLJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H28N6O2/c1-14(24)20-15-5-4-8-22(9-15)17(25)11-21-7-3-2-6-16(21)10-23-13-18-12-19-23/h12-13,15-16H,2-11H2,1H3,(H,20,24)/t15-,16+/m0/s1.
What are the key properties of N-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide?
N-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide has a molecular weight of 348.45 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 95609973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).