(3R)-1-(1-methylpyrazol-3-yl)-3-[[(3R,4S)-4-methylthiolan-3-yl]amino]piperidin-2-one

C14H22N4OS — CID 125142737

IUPAC(3R)-1-(1-methylpyrazol-3-yl)-3-[[(3R,4S)-4-methylthiolan-3-yl]amino]piperidin-2-one
SMILESC[C@@H]1CSC[C@@H]1N[C@@H]1CCCN(c2ccn(C)n2)C1=O
InChIInChI=1S/C14H22N4OS/c1-10-8-20-9-12(10)15-11-4-3-6-18(14(11)19)13-5-7-17(2)16-13/h5,7,10-12,15H,3-4,6,8-9H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyNBAXENSERLTGBO-UTUOFQBUSA-N
MW294.42 g/mol
LogP1.26
Rot. Bonds3

About (3R)-1-(1-methylpyrazol-3-yl)-3-[[(3R,4S)-4-methylthiolan-3-yl]amino]piperidin-2-one

(3R)-1-(1-methylpyrazol-3-yl)-3-[[(3R,4S)-4-methylthiolan-3-yl]amino]piperidin-2-one (PubChem CID 125142737) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is (3R)-1-(1-methylpyrazol-3-yl)-3-[[(3R,4S)-4-methylthiolan-3-yl]amino]piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-(1-methylpyrazol-3-yl)-3-[[(3R,4S)-4-methylthiolan-3-yl]amino]piperidin-2-one
PubChem CID125142737
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name(3R)-1-(1-methylpyrazol-3-yl)-3-[[(3R,4S)-4-methylthiolan-3-yl]amino]piperidin-2-one
SMILESC[C@@H]1CSC[C@@H]1N[C@@H]1CCCN(c2ccn(C)n2)C1=O
InChIInChI=1S/C14H22N4OS/c1-10-8-20-9-12(10)15-11-4-3-6-18(14(11)19)13-5-7-17(2)16-13/h5,7,10-12,15H,3-4,6,8-9H2,1-2H3/t10-,11-,12+/m1/s1
InChIKeyNBAXENSERLTGBO-UTUOFQBUSA-N
XLogP1.26
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1-methylpyrazol-3-yl)-3-[[(3R,4S)-4-methylthiolan-3-yl]amino]piperidin-2-one?
The IUPAC name of (3R)-1-(1-methylpyrazol-3-yl)-3-[[(3R,4S)-4-methylthiolan-3-yl]amino]piperidin-2-one (CID 125142737) is (3R)-1-(1-methylpyrazol-3-yl)-3-[[(3R,4S)-4-methylthiolan-3-yl]amino]piperidin-2-one.
What is the SMILES notation for (3R)-1-(1-methylpyrazol-3-yl)-3-[[(3R,4S)-4-methylthiolan-3-yl]amino]piperidin-2-one?
The canonical SMILES for (3R)-1-(1-methylpyrazol-3-yl)-3-[[(3R,4S)-4-methylthiolan-3-yl]amino]piperidin-2-one is C[C@@H]1CSC[C@@H]1N[C@@H]1CCCN(c2ccn(C)n2)C1=O.
What is the InChIKey of (3R)-1-(1-methylpyrazol-3-yl)-3-[[(3R,4S)-4-methylthiolan-3-yl]amino]piperidin-2-one?
The InChIKey is NBAXENSERLTGBO-UTUOFQBUSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-10-8-20-9-12(10)15-11-4-3-6-18(14(11)19)13-5-7-17(2)16-13/h5,7,10-12,15H,3-4,6,8-9H2,1-2H3/t10-,11-,12+/m1/s1.
What are the key properties of (3R)-1-(1-methylpyrazol-3-yl)-3-[[(3R,4S)-4-methylthiolan-3-yl]amino]piperidin-2-one?
(3R)-1-(1-methylpyrazol-3-yl)-3-[[(3R,4S)-4-methylthiolan-3-yl]amino]piperidin-2-one has a molecular weight of 294.42 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1-methylpyrazol-3-yl)-3-[[(3R,4S)-4-methylthiolan-3-yl]amino]piperidin-2-one is sourced from PubChem (CID 125142737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).