[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol

C23H27N3OS — CID 25181302

IUPAC[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol
SMILESCc1nc(N2CCC(C(O)c3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H27N3OS/c1-15-24-22(20-18-9-5-6-10-19(18)28-23(20)25-15)26-13-11-17(12-14-26)21(27)16-7-3-2-4-8-16/h2-4,7-8,17,21,27H,5-6,9-14H2,1H3
InChIKeySLVFFAQMKWGIAS-UHFFFAOYSA-N
MW393.56 g/mol
LogP4.83
Rot. Bonds3

About [1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol

[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol (PubChem CID 25181302) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is [1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol.

Molecular Properties

Compound Name[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol
PubChem CID25181302
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol
SMILESCc1nc(N2CCC(C(O)c3ccccc3)CC2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C23H27N3OS/c1-15-24-22(20-18-9-5-6-10-19(18)28-23(20)25-15)26-13-11-17(12-14-26)21(27)16-7-3-2-4-8-16/h2-4,7-8,17,21,27H,5-6,9-14H2,1H3
InChIKeySLVFFAQMKWGIAS-UHFFFAOYSA-N
XLogP4.83
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol?
The IUPAC name of [1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol (CID 25181302) is [1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol.
What is the SMILES notation for [1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol?
The canonical SMILES for [1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol is Cc1nc(N2CCC(C(O)c3ccccc3)CC2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of [1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol?
The InChIKey is SLVFFAQMKWGIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-15-24-22(20-18-9-5-6-10-19(18)28-23(20)25-15)26-13-11-17(12-14-26)21(27)16-7-3-2-4-8-16/h2-4,7-8,17,21,27H,5-6,9-14H2,1H3.
What are the key properties of [1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol?
[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol has a molecular weight of 393.56 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-phenylmethanol is sourced from PubChem (CID 25181302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).