4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid

C18H23N3O3S — CID 56872373

IUPAC4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(CC2CCCCO2)CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C18H23N3O3S/c22-17(23)18(11-13-3-1-2-9-24-13)5-7-21(8-6-18)16-15-14(4-10-25-15)19-12-20-16/h4,10,12-13H,1-3,5-9,11H2,(H,22,23)
InChIKeyMUEWPZBTJSXMQR-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.32
Rot. Bonds4

About 4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid

4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid (PubChem CID 56872373) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid
PubChem CID56872373
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(CC2CCCCO2)CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C18H23N3O3S/c22-17(23)18(11-13-3-1-2-9-24-13)5-7-21(8-6-18)16-15-14(4-10-25-15)19-12-20-16/h4,10,12-13H,1-3,5-9,11H2,(H,22,23)
InChIKeyMUEWPZBTJSXMQR-UHFFFAOYSA-N
XLogP3.32
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-1-thieno[3,2-d]pyrimidin-4-ylpyrrolidine-3-carboxylic acid
CID 63147377
2-[[(2R)-oxolan-2-yl]methyl]-9-thieno[3,2-d]pyrimidin-4-yl-2,9-diazaspiro[5.5]undecan-3-one
CID 97117161
4-[4-(oxolan-2-yl)piperidin-1-yl]thieno[3,2-d]pyrimidine
CID 136534406
(2-thieno[3,2-d]pyrimidin-4-yl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl)methanol
CID 163343509
(1-methylpyrrol-3-yl)-(9-thieno[3,2-d]pyrimidin-4-yl-1,9-diazaspiro[4.6]undecan-1-yl)methanone
CID 131679286
1-(8-chloroquinolin-2-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid
CID 95557663
1-(6-amino-1H-pyrazolo[5,4-d]pyrimidin-4-yl)-4-[[(2R)-oxan-2-yl]methyl]piperidine-4-carboxylic acid
CID 95463470
1-[(2S)-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)azepan-1-yl]ethanone
CID 95617572
1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 51301531
2,3-dihydro-1,4-benzodioxin-6-yl-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)methanone
CID 26044416
1-[(5-methyl-1H-imidazol-4-yl)methyl]-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid
CID 56867805
4-(benzimidazol-1-yl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid
CID 70714870

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid?
The IUPAC name of 4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid (CID 56872373) is 4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid is O=C(O)C1(CC2CCCCO2)CCN(c2ncnc3ccsc23)CC1.
What is the InChIKey of 4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid?
The InChIKey is MUEWPZBTJSXMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c22-17(23)18(11-13-3-1-2-9-24-13)5-7-21(8-6-18)16-15-14(4-10-25-15)19-12-20-16/h4,10,12-13H,1-3,5-9,11H2,(H,22,23).
What are the key properties of 4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid?
4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid has a molecular weight of 361.47 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-2-ylmethyl)-1-thieno[3,2-d]pyrimidin-4-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 56872373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).