(3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide

C16H23N7O2 — CID 137027866

IUPAC(3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
SMILESCCn1cnnc1CCNC(=O)N1CCC[C@H](c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C16H23N7O2/c1-2-22-11-20-21-14(22)5-6-17-16(25)23-7-3-4-12(9-23)13-8-15(24)19-10-18-13/h8,10-12H,2-7,9H2,1H3,(H,17,25)(H,18,19,24)/t12-/m0/s1
InChIKeyFNZGKETXTRAJEN-LBPRGKRZSA-N
MW345.41 g/mol
LogP0.51
Rot. Bonds5

About (3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide

(3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide (PubChem CID 137027866) has the molecular formula C16H23N7O2 and a molecular weight of 345.41 g/mol. Its IUPAC name is (3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
PubChem CID137027866
Molecular FormulaC16H23N7O2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC Name(3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
SMILESCCn1cnnc1CCNC(=O)N1CCC[C@H](c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C16H23N7O2/c1-2-22-11-20-21-14(22)5-6-17-16(25)23-7-3-4-12(9-23)13-8-15(24)19-10-18-13/h8,10-12H,2-7,9H2,1H3,(H,17,25)(H,18,19,24)/t12-/m0/s1
InChIKeyFNZGKETXTRAJEN-LBPRGKRZSA-N
XLogP0.51
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyclooctylethyl)-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 137150709
(3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide
CID 137043793
3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide
CID 137028643
(3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 137222493
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 51084737
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 137150690
4-[1-[3-(4-acetyl-3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136967921
1-N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]piperidine-1,3-dicarboxamide
CID 121496252
4-[(3R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136816938
N-(3-chloro-2-methylphenyl)-3-oxo-3-[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]propanamide
CID 137253242
4-[(3S)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136801295
4-[1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidin-3-yl]-1H-pyrimidin-6-one
CID 135882181

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide (CID 137027866) is (3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide is CCn1cnnc1CCNC(=O)N1CCC[C@H](c2cc(=O)[nH]cn2)C1.
What is the InChIKey of (3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide?
The InChIKey is FNZGKETXTRAJEN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N7O2/c1-2-22-11-20-21-14(22)5-6-17-16(25)23-7-3-4-12(9-23)13-8-15(24)19-10-18-13/h8,10-12H,2-7,9H2,1H3,(H,17,25)(H,18,19,24)/t12-/m0/s1.
What are the key properties of (3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide?
(3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide has a molecular weight of 345.41 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 137027866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).