3-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine

C17H28N6S — CID 129005798

IUPAC3-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(N(C)C[C@@H]2CCCN(CC)[C@H]2c2cnn(C)c2)n1
InChIInChI=1S/C17H28N6S/c1-5-15-19-17(24-20-15)21(3)11-13-8-7-9-23(6-2)16(13)14-10-18-22(4)12-14/h10,12-13,16H,5-9,11H2,1-4H3/t13-,16+/m0/s1
InChIKeyYNRWGJNXUDGRAT-XJKSGUPXSA-N
MW348.52 g/mol
LogP2.74
Rot. Bonds6

About 3-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine

3-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine (PubChem CID 129005798) has the molecular formula C17H28N6S and a molecular weight of 348.52 g/mol. Its IUPAC name is 3-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine
PubChem CID129005798
Molecular FormulaC17H28N6S
Molecular Weight348.52 g/mol
Exact Mass348.21
IUPAC Name3-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(N(C)C[C@@H]2CCCN(CC)[C@H]2c2cnn(C)c2)n1
InChIInChI=1S/C17H28N6S/c1-5-15-19-17(24-20-15)21(3)11-13-8-7-9-23(6-2)16(13)14-10-18-22(4)12-14/h10,12-13,16H,5-9,11H2,1-4H3/t13-,16+/m0/s1
InChIKeyYNRWGJNXUDGRAT-XJKSGUPXSA-N
XLogP2.74
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.52
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine (CID 129005798) is 3-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine is CCc1nsc(N(C)C[C@@H]2CCCN(CC)[C@H]2c2cnn(C)c2)n1.
What is the InChIKey of 3-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine?
The InChIKey is YNRWGJNXUDGRAT-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H28N6S/c1-5-15-19-17(24-20-15)21(3)11-13-8-7-9-23(6-2)16(13)14-10-18-22(4)12-14/h10,12-13,16H,5-9,11H2,1-4H3/t13-,16+/m0/s1.
What are the key properties of 3-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine?
3-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine has a molecular weight of 348.52 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 129005798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).