5-tert-butyl-N-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide

C16H28N4OS — CID 129358148

IUPAC5-tert-butyl-N-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCN1CC[C@@H](N(C)C(=O)c2nnc(C(C)(C)C)s2)[C@@H](C)C1
InChIInChI=1S/C16H28N4OS/c1-7-20-9-8-12(11(2)10-20)19(6)14(21)13-17-18-15(22-13)16(3,4)5/h11-12H,7-10H2,1-6H3/t11-,12+/m0/s1
InChIKeyCCHQQVVJIBWMRU-NWDGAFQWSA-N
MW324.49 g/mol
LogP2.64
Rot. Bonds3

About 5-tert-butyl-N-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide

5-tert-butyl-N-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 129358148) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 5-tert-butyl-N-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID129358148
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Name5-tert-butyl-N-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCN1CC[C@@H](N(C)C(=O)c2nnc(C(C)(C)C)s2)[C@@H](C)C1
InChIInChI=1S/C16H28N4OS/c1-7-20-9-8-12(11(2)10-20)19(6)14(21)13-17-18-15(22-13)16(3,4)5/h11-12H,7-10H2,1-6H3/t11-,12+/m0/s1
InChIKeyCCHQQVVJIBWMRU-NWDGAFQWSA-N
XLogP2.64
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide (CID 129358148) is 5-tert-butyl-N-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is CCN1CC[C@@H](N(C)C(=O)c2nnc(C(C)(C)C)s2)[C@@H](C)C1.
What is the InChIKey of 5-tert-butyl-N-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CCHQQVVJIBWMRU-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-7-20-9-8-12(11(2)10-20)19(6)14(21)13-17-18-15(22-13)16(3,4)5/h11-12H,7-10H2,1-6H3/t11-,12+/m0/s1.
What are the key properties of 5-tert-butyl-N-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide?
5-tert-butyl-N-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 324.49 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(3S,4R)-1-ethyl-3-methylpiperidin-4-yl]-N-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 129358148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).