2-pyridin-3-yl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,4-thiadiazole

C16H16N6S — CID 47061206

IUPAC2-pyridin-3-yl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,4-thiadiazole
SMILESc1cnc(N2CCC(c3nnc(-c4cccnc4)s3)CC2)nc1
InChIInChI=1S/C16H16N6S/c1-3-13(11-17-6-1)15-21-20-14(23-15)12-4-9-22(10-5-12)16-18-7-2-8-19-16/h1-3,6-8,11-12H,4-5,9-10H2
InChIKeyBCBBLPVPZVSBMM-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.77
Rot. Bonds3

About 2-pyridin-3-yl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,4-thiadiazole

2-pyridin-3-yl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,4-thiadiazole (PubChem CID 47061206) has the molecular formula C16H16N6S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-pyridin-3-yl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-pyridin-3-yl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,4-thiadiazole
PubChem CID47061206
Molecular FormulaC16H16N6S
Molecular Weight324.41 g/mol
Exact Mass324.12
IUPAC Name2-pyridin-3-yl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,4-thiadiazole
SMILESc1cnc(N2CCC(c3nnc(-c4cccnc4)s3)CC2)nc1
InChIInChI=1S/C16H16N6S/c1-3-13(11-17-6-1)15-21-20-14(23-15)12-4-9-22(10-5-12)16-18-7-2-8-19-16/h1-3,6-8,11-12H,4-5,9-10H2
InChIKeyBCBBLPVPZVSBMM-UHFFFAOYSA-N
XLogP2.77
TPSA67.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-pyridin-3-yl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,4-thiadiazole (CID 47061206) is 2-pyridin-3-yl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-pyridin-3-yl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-pyridin-3-yl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,4-thiadiazole is c1cnc(N2CCC(c3nnc(-c4cccnc4)s3)CC2)nc1.
What is the InChIKey of 2-pyridin-3-yl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,4-thiadiazole?
The InChIKey is BCBBLPVPZVSBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6S/c1-3-13(11-17-6-1)15-21-20-14(23-15)12-4-9-22(10-5-12)16-18-7-2-8-19-16/h1-3,6-8,11-12H,4-5,9-10H2.
What are the key properties of 2-pyridin-3-yl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,4-thiadiazole?
2-pyridin-3-yl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,4-thiadiazole has a molecular weight of 324.41 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 47061206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).