3-(1-tert-butylsulfanylpropan-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one

C16H28N4OS — CID 84595384

IUPAC3-(1-tert-butylsulfanylpropan-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one
SMILESCC(CSC(C)(C)C)NC1CCCN(c2ccn(C)n2)C1=O
InChIInChI=1S/C16H28N4OS/c1-12(11-22-16(2,3)4)17-13-7-6-9-20(15(13)21)14-8-10-19(5)18-14/h8,10,12-13,17H,6-7,9,11H2,1-5H3
InChIKeyCYYVANVBRAVMKN-UHFFFAOYSA-N
MW324.49 g/mol
LogP2.43
Rot. Bonds5

About 3-(1-tert-butylsulfanylpropan-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one

3-(1-tert-butylsulfanylpropan-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one (PubChem CID 84595384) has the molecular formula C16H28N4OS and a molecular weight of 324.49 g/mol. Its IUPAC name is 3-(1-tert-butylsulfanylpropan-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one.

Molecular Properties

Compound Name3-(1-tert-butylsulfanylpropan-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one
PubChem CID84595384
Molecular FormulaC16H28N4OS
Molecular Weight324.49 g/mol
Exact Mass324.20
IUPAC Name3-(1-tert-butylsulfanylpropan-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one
SMILESCC(CSC(C)(C)C)NC1CCCN(c2ccn(C)n2)C1=O
InChIInChI=1S/C16H28N4OS/c1-12(11-22-16(2,3)4)17-13-7-6-9-20(15(13)21)14-8-10-19(5)18-14/h8,10,12-13,17H,6-7,9,11H2,1-5H3
InChIKeyCYYVANVBRAVMKN-UHFFFAOYSA-N
XLogP2.43
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butylsulfanylpropan-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one?
The IUPAC name of 3-(1-tert-butylsulfanylpropan-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one (CID 84595384) is 3-(1-tert-butylsulfanylpropan-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one.
What is the SMILES notation for 3-(1-tert-butylsulfanylpropan-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one?
The canonical SMILES for 3-(1-tert-butylsulfanylpropan-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one is CC(CSC(C)(C)C)NC1CCCN(c2ccn(C)n2)C1=O.
What is the InChIKey of 3-(1-tert-butylsulfanylpropan-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one?
The InChIKey is CYYVANVBRAVMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4OS/c1-12(11-22-16(2,3)4)17-13-7-6-9-20(15(13)21)14-8-10-19(5)18-14/h8,10,12-13,17H,6-7,9,11H2,1-5H3.
What are the key properties of 3-(1-tert-butylsulfanylpropan-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one?
3-(1-tert-butylsulfanylpropan-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one has a molecular weight of 324.49 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butylsulfanylpropan-2-ylamino)-1-(1-methylpyrazol-3-yl)piperidin-2-one is sourced from PubChem (CID 84595384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).