[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone

C18H31N7O — CID 118762748

IUPAC[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
SMILESCN1CCC(N2CCCC(C(=O)N3CCN(c4ncn[nH]4)CC3)C2)CC1
InChIInChI=1S/C18H31N7O/c1-22-7-4-16(5-8-22)25-6-2-3-15(13-25)17(26)23-9-11-24(12-10-23)18-19-14-20-21-18/h14-16H,2-13H2,1H3,(H,19,20,21)
InChIKeyLIINCRPPNJQHLZ-UHFFFAOYSA-N
MW361.49 g/mol
LogP0.26
Rot. Bonds3

About [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone

[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone (PubChem CID 118762748) has the molecular formula C18H31N7O and a molecular weight of 361.49 g/mol. Its IUPAC name is [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
PubChem CID118762748
Molecular FormulaC18H31N7O
Molecular Weight361.49 g/mol
Exact Mass361.26
IUPAC Name[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone
SMILESCN1CCC(N2CCCC(C(=O)N3CCN(c4ncn[nH]4)CC3)C2)CC1
InChIInChI=1S/C18H31N7O/c1-22-7-4-16(5-8-22)25-6-2-3-15(13-25)17(26)23-9-11-24(12-10-23)18-19-14-20-21-18/h14-16H,2-13H2,1H3,(H,19,20,21)
InChIKeyLIINCRPPNJQHLZ-UHFFFAOYSA-N
XLogP0.26
TPSA71.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The IUPAC name of [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone (CID 118762748) is [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone is CN1CCC(N2CCCC(C(=O)N3CCN(c4ncn[nH]4)CC3)C2)CC1.
What is the InChIKey of [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
The InChIKey is LIINCRPPNJQHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O/c1-22-7-4-16(5-8-22)25-6-2-3-15(13-25)17(26)23-9-11-24(12-10-23)18-19-14-20-21-18/h14-16H,2-13H2,1H3,(H,19,20,21).
What are the key properties of [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone?
[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone has a molecular weight of 361.49 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-methylpiperidin-4-yl)piperidin-3-yl]-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 118762748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).