3-tert-butyl-5-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole

C16H25N5S — CID 133493693

IUPAC3-tert-butyl-5-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCCn1cc(C2CCN(c3nc(C(C)(C)C)ns3)CC2)cn1
InChIInChI=1S/C16H25N5S/c1-5-21-11-13(10-17-21)12-6-8-20(9-7-12)15-18-14(19-22-15)16(2,3)4/h10-12H,5-9H2,1-4H3
InChIKeyRMTZXHXKCFABKZ-UHFFFAOYSA-N
MW319.48 g/mol
LogP3.44
Rot. Bonds3

About 3-tert-butyl-5-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole

3-tert-butyl-5-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole (PubChem CID 133493693) has the molecular formula C16H25N5S and a molecular weight of 319.48 g/mol. Its IUPAC name is 3-tert-butyl-5-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-tert-butyl-5-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole
PubChem CID133493693
Molecular FormulaC16H25N5S
Molecular Weight319.48 g/mol
Exact Mass319.18
IUPAC Name3-tert-butyl-5-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCCn1cc(C2CCN(c3nc(C(C)(C)C)ns3)CC2)cn1
InChIInChI=1S/C16H25N5S/c1-5-21-11-13(10-17-21)12-6-8-20(9-7-12)15-18-14(19-22-15)16(2,3)4/h10-12H,5-9H2,1-4H3
InChIKeyRMTZXHXKCFABKZ-UHFFFAOYSA-N
XLogP3.44
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-tert-butyl-5-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole (CID 133493693) is 3-tert-butyl-5-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-tert-butyl-5-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-tert-butyl-5-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole is CCn1cc(C2CCN(c3nc(C(C)(C)C)ns3)CC2)cn1.
What is the InChIKey of 3-tert-butyl-5-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole?
The InChIKey is RMTZXHXKCFABKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5S/c1-5-21-11-13(10-17-21)12-6-8-20(9-7-12)15-18-14(19-22-15)16(2,3)4/h10-12H,5-9H2,1-4H3.
What are the key properties of 3-tert-butyl-5-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole?
3-tert-butyl-5-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole has a molecular weight of 319.48 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 133493693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).