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

C20H25N5OS — CID 134158125

IUPAC1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
SMILESCc1cc(C)n(-c2nc(N3CCCC(O)C3)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C20H25N5OS/c1-12-10-13(2)25(23-12)20-21-18(24-9-5-6-14(26)11-24)17-15-7-3-4-8-16(15)27-19(17)22-20/h10,14,26H,3-9,11H2,1-2H3
InChIKeyUSTWLJNTHXXSSC-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.33
Rot. Bonds2

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

1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 134158125) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
PubChem CID134158125
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol
SMILESCc1cc(C)n(-c2nc(N3CCCC(O)C3)c3c4c(sc3n2)CCCC4)n1
InChIInChI=1S/C20H25N5OS/c1-12-10-13(2)25(23-12)20-21-18(24-9-5-6-14(26)11-24)17-15-7-3-4-8-16(15)27-19(17)22-20/h10,14,26H,3-9,11H2,1-2H3
InChIKeyUSTWLJNTHXXSSC-UHFFFAOYSA-N
XLogP3.33
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol (CID 134158125) is 1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for 1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for 1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol is Cc1cc(C)n(-c2nc(N3CCCC(O)C3)c3c4c(sc3n2)CCCC4)n1.
What is the InChIKey of 1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is USTWLJNTHXXSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-12-10-13(2)25(23-12)20-21-18(24-9-5-6-14(26)11-24)17-15-7-3-4-8-16(15)27-19(17)22-20/h10,14,26H,3-9,11H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol?
1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 383.52 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpyrazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 134158125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).