methyl 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperidine-4-carboxylate

C19H25N3O2S — CID 133495085

IUPACmethyl 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(c2nc(C(C)(C)C)ns2)CC1
InChIInChI=1S/C19H25N3O2S/c1-18(2,3)15-20-17(25-21-15)22-12-10-19(11-13-22,16(23)24-4)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
InChIKeyDCJXRYXRWOXCKO-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.55
Rot. Bonds3

About methyl 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperidine-4-carboxylate

methyl 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperidine-4-carboxylate (PubChem CID 133495085) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is methyl 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperidine-4-carboxylate
PubChem CID133495085
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Namemethyl 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(c2nc(C(C)(C)C)ns2)CC1
InChIInChI=1S/C19H25N3O2S/c1-18(2,3)15-20-17(25-21-15)22-12-10-19(11-13-22,16(23)24-4)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
InChIKeyDCJXRYXRWOXCKO-UHFFFAOYSA-N
XLogP3.55
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperidine-4-carboxylate (CID 133495085) is methyl 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(c2nc(C(C)(C)C)ns2)CC1.
What is the InChIKey of methyl 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperidine-4-carboxylate?
The InChIKey is DCJXRYXRWOXCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-18(2,3)15-20-17(25-21-15)22-12-10-19(11-13-22,16(23)24-4)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3.
What are the key properties of methyl 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperidine-4-carboxylate?
methyl 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperidine-4-carboxylate has a molecular weight of 359.50 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 133495085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).