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

C18H32N6O — CID 95875216

IUPAC2-amino-2-methyl-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCn1c(CN2CCCCC2)nnc1[C@H]1CCCN(C(=O)C(C)(C)N)C1
InChIInChI=1S/C18H32N6O/c1-18(2,19)17(25)24-11-7-8-14(12-24)16-21-20-15(22(16)3)13-23-9-5-4-6-10-23/h14H,4-13,19H2,1-3H3/t14-/m0/s1
InChIKeyYTZVGHYZNFEJLP-AWEZNQCLSA-N
MW348.50 g/mol
LogP1.24
Rot. Bonds4

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

2-amino-2-methyl-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 95875216) has the molecular formula C18H32N6O and a molecular weight of 348.50 g/mol. Its IUPAC name is 2-amino-2-methyl-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-2-methyl-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID95875216
Molecular FormulaC18H32N6O
Molecular Weight348.50 g/mol
Exact Mass348.26
IUPAC Name2-amino-2-methyl-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCn1c(CN2CCCCC2)nnc1[C@H]1CCCN(C(=O)C(C)(C)N)C1
InChIInChI=1S/C18H32N6O/c1-18(2,19)17(25)24-11-7-8-14(12-24)16-21-20-15(22(16)3)13-23-9-5-4-6-10-23/h14H,4-13,19H2,1-3H3/t14-/m0/s1
InChIKeyYTZVGHYZNFEJLP-AWEZNQCLSA-N
XLogP1.24
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 70732751
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
2-ethoxy-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 95867246
1-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]hexan-1-one
CID 95866696
1-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70786765
1-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 95889176
[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95873225
2-hydroxy-1-[(3S)-3-[5-[(4-hydroxypiperidin-1-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 95888795
(3-methylfuran-2-yl)-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 126433602
(5-methyl-1,2-oxazol-3-yl)-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95872642
(2-fluorophenyl)-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 95871403
[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 70763208

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-amino-2-methyl-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one (CID 95875216) is 2-amino-2-methyl-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-2-methyl-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-2-methyl-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is Cn1c(CN2CCCCC2)nnc1[C@H]1CCCN(C(=O)C(C)(C)N)C1.
What is the InChIKey of 2-amino-2-methyl-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is YTZVGHYZNFEJLP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H32N6O/c1-18(2,19)17(25)24-11-7-8-14(12-24)16-21-20-15(22(16)3)13-23-9-5-4-6-10-23/h14H,4-13,19H2,1-3H3/t14-/m0/s1.
What are the key properties of 2-amino-2-methyl-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one?
2-amino-2-methyl-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 348.50 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-1-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 95875216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).