(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

C18H31N5O2 — CID 97131340

IUPAC(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCc1nc(C)n(C[C@H](C)C(=O)N2CCC(CN3CCOCC3)CC2)n1
InChIInChI=1S/C18H31N5O2/c1-14(12-23-16(3)19-15(2)20-23)18(24)22-6-4-17(5-7-22)13-21-8-10-25-11-9-21/h14,17H,4-13H2,1-3H3/t14-/m0/s1
InChIKeyGXJRVGXQBYDPJJ-AWEZNQCLSA-N
MW349.48 g/mol
LogP1.10
Rot. Bonds5

About (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 97131340) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
PubChem CID97131340
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
SMILESCc1nc(C)n(C[C@H](C)C(=O)N2CCC(CN3CCOCC3)CC2)n1
InChIInChI=1S/C18H31N5O2/c1-14(12-23-16(3)19-15(2)20-23)18(24)22-6-4-17(5-7-22)13-21-8-10-25-11-9-21/h14,17H,4-13H2,1-3H3/t14-/m0/s1
InChIKeyGXJRVGXQBYDPJJ-AWEZNQCLSA-N
XLogP1.10
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one (CID 97131340) is (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one is Cc1nc(C)n(C[C@H](C)C(=O)N2CCC(CN3CCOCC3)CC2)n1.
What is the InChIKey of (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is GXJRVGXQBYDPJJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-14(12-23-16(3)19-15(2)20-23)18(24)22-6-4-17(5-7-22)13-21-8-10-25-11-9-21/h14,17H,4-13H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one?
(2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 349.48 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 97131340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).