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

C18H30N6S — CID 129004322

IUPACN-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCCN1CCC[C@@H](CN(C)c2nc(C(C)C)ns2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C18H30N6S/c1-6-24-9-7-8-14(16(24)15-10-19-23(5)12-15)11-22(4)18-20-17(13(2)3)21-25-18/h10,12-14,16H,6-9,11H2,1-5H3/t14-,16+/m0/s1
InChIKeyILLMIMHBYANGTI-GOEBONIOSA-N
MW362.55 g/mol
LogP3.30
Rot. Bonds6

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

N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine (PubChem CID 129004322) has the molecular formula C18H30N6S and a molecular weight of 362.55 g/mol. Its IUPAC name is N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine
PubChem CID129004322
Molecular FormulaC18H30N6S
Molecular Weight362.55 g/mol
Exact Mass362.23
IUPAC NameN-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine
SMILESCCN1CCC[C@@H](CN(C)c2nc(C(C)C)ns2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C18H30N6S/c1-6-24-9-7-8-14(16(24)15-10-19-23(5)12-15)11-22(4)18-20-17(13(2)3)21-25-18/h10,12-14,16H,6-9,11H2,1-5H3/t14-,16+/m0/s1
InChIKeyILLMIMHBYANGTI-GOEBONIOSA-N
XLogP3.30
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine (CID 129004322) is N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine is CCN1CCC[C@@H](CN(C)c2nc(C(C)C)ns2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
The InChIKey is ILLMIMHBYANGTI-GOEBONIOSA-N. The full InChI is InChI=1S/C18H30N6S/c1-6-24-9-7-8-14(16(24)15-10-19-23(5)12-15)11-22(4)18-20-17(13(2)3)21-25-18/h10,12-14,16H,6-9,11H2,1-5H3/t14-,16+/m0/s1.
What are the key properties of N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine?
N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine has a molecular weight of 362.55 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methyl-3-propan-2-yl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 129004322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).