1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone

C16H20N4OS — CID 95111120

IUPAC1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC[C@@H](c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C16H20N4OS/c21-14(9-13-4-2-8-22-13)20-7-1-3-12(10-20)16-17-15(18-19-16)11-5-6-11/h2,4,8,11-12H,1,3,5-7,9-10H2,(H,17,18,19)/t12-/m1/s1
InChIKeyVLWAKLSKNRHMOY-GFCCVEGCSA-N
MW316.43 g/mol
LogP2.69
Rot. Bonds4

About 1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone

1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone (PubChem CID 95111120) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
PubChem CID95111120
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC Name1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
SMILESO=C(Cc1cccs1)N1CCC[C@@H](c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C16H20N4OS/c21-14(9-13-4-2-8-22-13)20-7-1-3-12(10-20)16-17-15(18-19-16)11-5-6-11/h2,4,8,11-12H,1,3,5-7,9-10H2,(H,17,18,19)/t12-/m1/s1
InChIKeyVLWAKLSKNRHMOY-GFCCVEGCSA-N
XLogP2.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone with MolForge

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Related Compounds

1-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 70718470
1-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 51725949
1-[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110106276
1-[(3S)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 124975903
1-[3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 56686217
1-[3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 131671565
1-[(3R)-3-(aminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 28706496
1-[3-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-2-thiophen-2-ylethanone
CID 91947147
4-[2-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 138996519
1-(3-pyridin-2-ylpyrrolidin-1-yl)-2-thiophen-2-ylethanone
CID 71801548
1-[3-(aminomethyl)piperidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119465007
2-[1-(2-thiophen-2-ylacetyl)piperidin-3-yl]acetic acid
CID 62690570

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone (CID 95111120) is 1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone is O=C(Cc1cccs1)N1CCC[C@@H](c2n[nH]c(C3CC3)n2)C1.
What is the InChIKey of 1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is VLWAKLSKNRHMOY-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N4OS/c21-14(9-13-4-2-8-22-13)20-7-1-3-12(10-20)16-17-15(18-19-16)11-5-6-11/h2,4,8,11-12H,1,3,5-7,9-10H2,(H,17,18,19)/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone?
1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 316.43 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 95111120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).