2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole

C12H21N3S — CID 133381910

IUPAC2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESCC1CCCCN1c1nnc(C(C)(C)C)s1
InChIInChI=1S/C12H21N3S/c1-9-7-5-6-8-15(9)11-14-13-10(16-11)12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyMKVVQEIVDYMGKE-UHFFFAOYSA-N
MW239.39 g/mol
LogP3.21
Rot. Bonds1

About 2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole

2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole (PubChem CID 133381910) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole
PubChem CID133381910
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole
SMILESCC1CCCCN1c1nnc(C(C)(C)C)s1
InChIInChI=1S/C12H21N3S/c1-9-7-5-6-8-15(9)11-14-13-10(16-11)12(2,3)4/h9H,5-8H2,1-4H3
InChIKeyMKVVQEIVDYMGKE-UHFFFAOYSA-N
XLogP3.21
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole (CID 133381910) is 2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole is CC1CCCCN1c1nnc(C(C)(C)C)s1.
What is the InChIKey of 2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole?
The InChIKey is MKVVQEIVDYMGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-9-7-5-6-8-15(9)11-14-13-10(16-11)12(2,3)4/h9H,5-8H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole?
2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole has a molecular weight of 239.39 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 133381910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).