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

C18H30N6S — CID 129004315

IUPAC3-tert-butyl-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C18H30N6S/c1-18(2,3)16-20-17(25-21-16)23(5)11-13-8-7-9-22(4)15(13)14-10-19-24(6)12-14/h10,12-13,15H,7-9,11H2,1-6H3/t13-,15+/m0/s1
InChIKeyUKKAKSDKINGZFJ-DZGCQCFKSA-N
MW362.55 g/mol
LogP3.09
Rot. Bonds4

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

3-tert-butyl-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 129004315) has the molecular formula C18H30N6S and a molecular weight of 362.55 g/mol. Its IUPAC name is 3-tert-butyl-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
PubChem CID129004315
Molecular FormulaC18H30N6S
Molecular Weight362.55 g/mol
Exact Mass362.23
IUPAC Name3-tert-butyl-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)c1nc(C(C)(C)C)ns1
InChIInChI=1S/C18H30N6S/c1-18(2,3)16-20-17(25-21-16)23(5)11-13-8-7-9-22(4)15(13)14-10-19-24(6)12-14/h10,12-13,15H,7-9,11H2,1-6H3/t13-,15+/m0/s1
InChIKeyUKKAKSDKINGZFJ-DZGCQCFKSA-N
XLogP3.09
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine (CID 129004315) is 3-tert-butyl-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine is CN(C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1)c1nc(C(C)(C)C)ns1.
What is the InChIKey of 3-tert-butyl-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is UKKAKSDKINGZFJ-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H30N6S/c1-18(2,3)16-20-17(25-21-16)23(5)11-13-8-7-9-22(4)15(13)14-10-19-24(6)12-14/h10,12-13,15H,7-9,11H2,1-6H3/t13-,15+/m0/s1.
What are the key properties of 3-tert-butyl-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 362.55 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 129004315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).