4-[(3R)-3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide

C15H21N7O3S — CID 95198163

IUPAC4-[(3R)-3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide
SMILESCCn1c([C@@H]2CCCN(C(=O)CCC(=O)Nc3nncs3)C2)n[nH]c1=O
InChIInChI=1S/C15H21N7O3S/c1-2-22-13(18-20-15(22)25)10-4-3-7-21(8-10)12(24)6-5-11(23)17-14-19-16-9-26-14/h9-10H,2-8H2,1H3,(H,20,25)(H,17,19,23)/t10-/m1/s1
InChIKeyCYMPYABBHASMLJ-SNVBAGLBSA-N
MW379.45 g/mol
LogP0.57
Rot. Bonds6

About 4-[(3R)-3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide

4-[(3R)-3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 95198163) has the molecular formula C15H21N7O3S and a molecular weight of 379.45 g/mol. Its IUPAC name is 4-[(3R)-3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[(3R)-3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide
PubChem CID95198163
Molecular FormulaC15H21N7O3S
Molecular Weight379.45 g/mol
Exact Mass379.14
IUPAC Name4-[(3R)-3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide
SMILESCCn1c([C@@H]2CCCN(C(=O)CCC(=O)Nc3nncs3)C2)n[nH]c1=O
InChIInChI=1S/C15H21N7O3S/c1-2-22-13(18-20-15(22)25)10-4-3-7-21(8-10)12(24)6-5-11(23)17-14-19-16-9-26-14/h9-10H,2-8H2,1H3,(H,20,25)(H,17,19,23)/t10-/m1/s1
InChIKeyCYMPYABBHASMLJ-SNVBAGLBSA-N
XLogP0.57
TPSA125.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxopropyl]-4,6-dimethylpyrimidin-2-one
CID 56702577
3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 95218585
3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 95228814
4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95193570
7-[3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3-methylquinazolin-4-one
CID 56702148
4-ethyl-3-[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 136515190
3-[1-(1-aminocyclopropanecarbonyl)piperidin-4-yl]-4-ethyl-1H-1,2,4-triazol-5-one;hydrochloride
CID 154892223
3-[(3R)-1-(1,5-dimethylindazole-3-carbonyl)piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 95200078
3-[(3S)-1-[3-(1,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 95205468
methyl 3-(1,3,4-thiadiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 60556816
3-[(3R)-1-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 95205574
4-ethyl-3-[1-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 50950603

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-[(3R)-3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide (CID 95198163) is 4-[(3R)-3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-[(3R)-3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-[(3R)-3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide is CCn1c([C@@H]2CCCN(C(=O)CCC(=O)Nc3nncs3)C2)n[nH]c1=O.
What is the InChIKey of 4-[(3R)-3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is CYMPYABBHASMLJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21N7O3S/c1-2-22-13(18-20-15(22)25)10-4-3-7-21(8-10)12(24)6-5-11(23)17-14-19-16-9-26-14/h9-10H,2-8H2,1H3,(H,20,25)(H,17,19,23)/t10-/m1/s1.
What are the key properties of 4-[(3R)-3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide?
4-[(3R)-3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 379.45 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxo-N-(1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 95198163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).