4-[5-(2-amino-2-oxoethyl)-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide

C16H28N6O3 — CID 97454856

IUPAC4-[5-(2-amino-2-oxoethyl)-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCC[C@H](O)Cn1nc(CC(N)=O)nc1C1CCN(C(=O)N(C)C)CC1
InChIInChI=1S/C16H28N6O3/c1-4-12(23)10-22-15(18-14(19-22)9-13(17)24)11-5-7-21(8-6-11)16(25)20(2)3/h11-12,23H,4-10H2,1-3H3,(H2,17,24)/t12-/m0/s1
InChIKeyOCEDLTQUEIWYRV-LBPRGKRZSA-N
MW352.44 g/mol
LogP-0.06
Rot. Bonds6

About 4-[5-(2-amino-2-oxoethyl)-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide

4-[5-(2-amino-2-oxoethyl)-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 97454856) has the molecular formula C16H28N6O3 and a molecular weight of 352.44 g/mol. Its IUPAC name is 4-[5-(2-amino-2-oxoethyl)-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-(2-amino-2-oxoethyl)-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID97454856
Molecular FormulaC16H28N6O3
Molecular Weight352.44 g/mol
Exact Mass352.22
IUPAC Name4-[5-(2-amino-2-oxoethyl)-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCC[C@H](O)Cn1nc(CC(N)=O)nc1C1CCN(C(=O)N(C)C)CC1
InChIInChI=1S/C16H28N6O3/c1-4-12(23)10-22-15(18-14(19-22)9-13(17)24)11-5-7-21(8-6-11)16(25)20(2)3/h11-12,23H,4-10H2,1-3H3,(H2,17,24)/t12-/m0/s1
InChIKeyOCEDLTQUEIWYRV-LBPRGKRZSA-N
XLogP-0.06
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-amino-2-oxoethyl)-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[5-(2-amino-2-oxoethyl)-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide (CID 97454856) is 4-[5-(2-amino-2-oxoethyl)-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[5-(2-amino-2-oxoethyl)-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[5-(2-amino-2-oxoethyl)-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide is CC[C@H](O)Cn1nc(CC(N)=O)nc1C1CCN(C(=O)N(C)C)CC1.
What is the InChIKey of 4-[5-(2-amino-2-oxoethyl)-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is OCEDLTQUEIWYRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H28N6O3/c1-4-12(23)10-22-15(18-14(19-22)9-13(17)24)11-5-7-21(8-6-11)16(25)20(2)3/h11-12,23H,4-10H2,1-3H3,(H2,17,24)/t12-/m0/s1.
What are the key properties of 4-[5-(2-amino-2-oxoethyl)-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide?
4-[5-(2-amino-2-oxoethyl)-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 352.44 g/mol, XLogP of -0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-amino-2-oxoethyl)-2-[(2S)-2-hydroxybutyl]-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 97454856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).