1-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-pyrimidin-2-ylpiperidin-3-ol

C21H31N7OS — CID 62705251

IUPAC1-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-pyrimidin-2-ylpiperidin-3-ol
SMILESOC1(c2ncccn2)CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIInChI=1S/C21H31N7OS/c29-21(18-22-9-5-10-23-18)8-4-13-28(16-21)20-25-24-19(30-20)27-14-6-17(7-15-27)26-11-2-1-3-12-26/h5,9-10,17,29H,1-4,6-8,11-16H2
InChIKeyWVCQFPYIAZALNI-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.27
Rot. Bonds4

About 1-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-pyrimidin-2-ylpiperidin-3-ol

1-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-pyrimidin-2-ylpiperidin-3-ol (PubChem CID 62705251) has the molecular formula C21H31N7OS and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-pyrimidin-2-ylpiperidin-3-ol.

Molecular Properties

Compound Name1-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-pyrimidin-2-ylpiperidin-3-ol
PubChem CID62705251
Molecular FormulaC21H31N7OS
Molecular Weight429.59 g/mol
Exact Mass429.23
IUPAC Name1-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-pyrimidin-2-ylpiperidin-3-ol
SMILESOC1(c2ncccn2)CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIInChI=1S/C21H31N7OS/c29-21(18-22-9-5-10-23-18)8-4-13-28(16-21)20-25-24-19(30-20)27-14-6-17(7-15-27)26-11-2-1-3-12-26/h5,9-10,17,29H,1-4,6-8,11-16H2
InChIKeyWVCQFPYIAZALNI-UHFFFAOYSA-N
XLogP2.27
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-pyrimidin-2-ylpiperidin-3-ol?
The IUPAC name of 1-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-pyrimidin-2-ylpiperidin-3-ol (CID 62705251) is 1-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-pyrimidin-2-ylpiperidin-3-ol.
What is the SMILES notation for 1-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-pyrimidin-2-ylpiperidin-3-ol?
The canonical SMILES for 1-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-pyrimidin-2-ylpiperidin-3-ol is OC1(c2ncccn2)CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1.
What is the InChIKey of 1-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-pyrimidin-2-ylpiperidin-3-ol?
The InChIKey is WVCQFPYIAZALNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7OS/c29-21(18-22-9-5-10-23-18)8-4-13-28(16-21)20-25-24-19(30-20)27-14-6-17(7-15-27)26-11-2-1-3-12-26/h5,9-10,17,29H,1-4,6-8,11-16H2.
What are the key properties of 1-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-pyrimidin-2-ylpiperidin-3-ol?
1-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-pyrimidin-2-ylpiperidin-3-ol has a molecular weight of 429.59 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-piperidin-1-ylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-pyrimidin-2-ylpiperidin-3-ol is sourced from PubChem (CID 62705251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).