1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone

C19H32N6O2 — CID 95889176

IUPAC1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
SMILESCn1c(CN2CCCC2)nnc1[C@H]1CCCN(C(=O)CN2CCOCC2)C1
InChIInChI=1S/C19H32N6O2/c1-22-17(14-23-6-2-3-7-23)20-21-19(22)16-5-4-8-25(13-16)18(26)15-24-9-11-27-12-10-24/h16H,2-15H2,1H3/t16-/m0/s1
InChIKeyKNMCOPNDMPGUHL-INIZCTEOSA-N
MW376.51 g/mol
LogP0.45
Rot. Bonds5

About 1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone

1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone (PubChem CID 95889176) has the molecular formula C19H32N6O2 and a molecular weight of 376.51 g/mol. Its IUPAC name is 1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone.

Molecular Properties

Compound Name1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
PubChem CID95889176
Molecular FormulaC19H32N6O2
Molecular Weight376.51 g/mol
Exact Mass376.26
IUPAC Name1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
SMILESCn1c(CN2CCCC2)nnc1[C@H]1CCCN(C(=O)CN2CCOCC2)C1
InChIInChI=1S/C19H32N6O2/c1-22-17(14-23-6-2-3-7-23)20-21-19(22)16-5-4-8-25(13-16)18(26)15-24-9-11-27-12-10-24/h16H,2-15H2,1H3/t16-/m0/s1
InChIKeyKNMCOPNDMPGUHL-INIZCTEOSA-N
XLogP0.45
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-hydroxy-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70739128
1-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 126453532
1-[(3R)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-phenylethanone
CID 126440982
3-[(3R)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propanoic acid
CID 95871976
3-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propanamide
CID 95869192
4-[[5-[(3R)-1-ethylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95873162
2-(5-methylpyrazol-1-yl)-1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 95889375
2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 95867246
3-methoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
CID 95871760
1-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hexan-1-one
CID 95866696
2-(2-methylimidazol-1-yl)-1-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70732883
4-[[5-[(3R)-1-(cyclopentylmethyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95870224

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The IUPAC name of 1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone (CID 95889176) is 1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone.
What is the SMILES notation for 1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The canonical SMILES for 1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone is Cn1c(CN2CCCC2)nnc1[C@H]1CCCN(C(=O)CN2CCOCC2)C1.
What is the InChIKey of 1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone?
The InChIKey is KNMCOPNDMPGUHL-INIZCTEOSA-N. The full InChI is InChI=1S/C19H32N6O2/c1-22-17(14-23-6-2-3-7-23)20-21-19(22)16-5-4-8-25(13-16)18(26)15-24-9-11-27-12-10-24/h16H,2-15H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone?
1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone has a molecular weight of 376.51 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone is sourced from PubChem (CID 95889176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).