1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

C16H18N6O2S — CID 95208639

IUPAC1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCc1csc2ncnc(N3CCC[C@H](Cn4cc(C(=O)O)nn4)C3)c12
InChIInChI=1S/C16H18N6O2S/c1-10-8-25-15-13(10)14(17-9-18-15)21-4-2-3-11(5-21)6-22-7-12(16(23)24)19-20-22/h7-9,11H,2-6H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyRTXNRUOAIVRPDB-NSHDSACASA-N
MW358.43 g/mol
LogP2.21
Rot. Bonds4

About 1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 95208639) has the molecular formula C16H18N6O2S and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID95208639
Molecular FormulaC16H18N6O2S
Molecular Weight358.43 g/mol
Exact Mass358.12
IUPAC Name1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCc1csc2ncnc(N3CCC[C@H](Cn4cc(C(=O)O)nn4)C3)c12
InChIInChI=1S/C16H18N6O2S/c1-10-8-25-15-13(10)14(17-9-18-15)21-4-2-3-11(5-21)6-22-7-12(16(23)24)19-20-22/h7-9,11H,2-6H2,1H3,(H,23,24)/t11-/m0/s1
InChIKeyRTXNRUOAIVRPDB-NSHDSACASA-N
XLogP2.21
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid with MolForge

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Related Compounds

1-[[(3R)-1-(5-ethoxycarbonyl-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95200964
1-[[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56716452
1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56714395
1-[[1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56704880
[(3R)-1-[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol
CID 94381226
1-[[1-(7-chloroquinolin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 56707594
[(3R,8aS)-2-(5-methylthieno[2,3-d]pyrimidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methanol
CID 139021980
1-[[(3R)-1-(1-phenyltetrazol-5-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95191744
1-[[(3R)-1-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 95210088
1-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]triazole-4-carboxylic acid
CID 129494832
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
1-[[1-[(4-methylphenyl)carbamoyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (CID 95208639) is 1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is Cc1csc2ncnc(N3CCC[C@H](Cn4cc(C(=O)O)nn4)C3)c12.
What is the InChIKey of 1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is RTXNRUOAIVRPDB-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N6O2S/c1-10-8-25-15-13(10)14(17-9-18-15)21-4-2-3-11(5-21)6-22-7-12(16(23)24)19-20-22/h7-9,11H,2-6H2,1H3,(H,23,24)/t11-/m0/s1.
What are the key properties of 1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 358.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 95208639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).