2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide;formic acid

C16H28N6O6S — CID 154909706

IUPAC2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide;formic acid
SMILESNc1nc(SCC(=O)NC2CCN(C3CCOCC3)CC2)n[nH]1.O=CO.O=CO
InChIInChI=1S/C14H24N6O2S.2CH2O2/c15-13-17-14(19-18-13)23-9-12(21)16-10-1-5-20(6-2-10)11-3-7-22-8-4-11;2*2-1-3/h10-11H,1-9H2,(H,16,21)(H3,15,17,18,19);2*1H,(H,2,3)
InChIKeySWQVXWLPTVZBFU-UHFFFAOYSA-N
MW432.50 g/mol
LogP-0.36
Rot. Bonds5

About 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide;formic acid

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide;formic acid (PubChem CID 154909706) has the molecular formula C16H28N6O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide;formic acid.

Molecular Properties

Compound Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide;formic acid
PubChem CID154909706
Molecular FormulaC16H28N6O6S
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide;formic acid
SMILESNc1nc(SCC(=O)NC2CCN(C3CCOCC3)CC2)n[nH]1.O=CO.O=CO
InChIInChI=1S/C14H24N6O2S.2CH2O2/c15-13-17-14(19-18-13)23-9-12(21)16-10-1-5-20(6-2-10)11-3-7-22-8-4-11;2*2-1-3/h10-11H,1-9H2,(H,16,21)(H3,15,17,18,19);2*1H,(H,2,3)
InChIKeySWQVXWLPTVZBFU-UHFFFAOYSA-N
XLogP-0.36
TPSA183.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2693147
2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N-cyclopropylacetamide
CID 9416949
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylpropanamide
CID 43213339
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide;formic acid
CID 154905677
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2200753
N-acetyl-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 130735027
N-cyclooctyl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18141239
2-(4-chlorophenyl)-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide
CID 126834660
N-cycloheptyl-2-[[5-[(2S)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30408259
2-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-N-cyclopropylacetamide
CID 66276026
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 43213047
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4058851

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide;formic acid?
The IUPAC name of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide;formic acid (CID 154909706) is 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide;formic acid.
What is the SMILES notation for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide;formic acid?
The canonical SMILES for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide;formic acid is Nc1nc(SCC(=O)NC2CCN(C3CCOCC3)CC2)n[nH]1.O=CO.O=CO.
What is the InChIKey of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide;formic acid?
The InChIKey is SWQVXWLPTVZBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O2S.2CH2O2/c15-13-17-14(19-18-13)23-9-12(21)16-10-1-5-20(6-2-10)11-3-7-22-8-4-11;2*2-1-3/h10-11H,1-9H2,(H,16,21)(H3,15,17,18,19);2*1H,(H,2,3).
What are the key properties of 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide;formic acid?
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide;formic acid has a molecular weight of 432.50 g/mol, XLogP of -0.36, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[1-(oxan-4-yl)piperidin-4-yl]acetamide;formic acid is sourced from PubChem (CID 154909706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).