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

C18H31N7S — CID 128992733

IUPAC3-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine
SMILESCCN1CCC[C@@H](CN(C)Cc2nsc(N(C)C)n2)C1c1cnn(C)c1
InChIInChI=1S/C18H31N7S/c1-6-25-9-7-8-14(17(25)15-10-19-24(5)12-15)11-23(4)13-16-20-18(22(2)3)26-21-16/h10,12,14,17H,6-9,11,13H2,1-5H3/t14-,17?/m0/s1
InChIKeyLMIKADYULVNCEQ-MBIQTGHCSA-N
MW377.56 g/mol
LogP2.24
Rot. Bonds7

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

3-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine (PubChem CID 128992733) has the molecular formula C18H31N7S and a molecular weight of 377.56 g/mol. Its IUPAC name is 3-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine
PubChem CID128992733
Molecular FormulaC18H31N7S
Molecular Weight377.56 g/mol
Exact Mass377.24
IUPAC Name3-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine
SMILESCCN1CCC[C@@H](CN(C)Cc2nsc(N(C)C)n2)C1c1cnn(C)c1
InChIInChI=1S/C18H31N7S/c1-6-25-9-7-8-14(17(25)15-10-19-24(5)12-15)11-23(4)13-16-20-18(22(2)3)26-21-16/h10,12,14,17H,6-9,11,13H2,1-5H3/t14-,17?/m0/s1
InChIKeyLMIKADYULVNCEQ-MBIQTGHCSA-N
XLogP2.24
TPSA53.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine (CID 128992733) is 3-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine is CCN1CCC[C@@H](CN(C)Cc2nsc(N(C)C)n2)C1c1cnn(C)c1.
What is the InChIKey of 3-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine?
The InChIKey is LMIKADYULVNCEQ-MBIQTGHCSA-N. The full InChI is InChI=1S/C18H31N7S/c1-6-25-9-7-8-14(17(25)15-10-19-24(5)12-15)11-23(4)13-16-20-18(22(2)3)26-21-16/h10,12,14,17H,6-9,11,13H2,1-5H3/t14-,17?/m0/s1.
What are the key properties of 3-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine?
3-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine has a molecular weight of 377.56 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl-methylamino]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 128992733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).