N-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]thiomorpholine-3-carboxamide;propane

C15H27N5O2S — CID 169192488

IUPACN-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]thiomorpholine-3-carboxamide;propane
SMILESCCC.Cn1cc(CNC(=O)CNC(=O)C2CSCCN2)cn1
InChIInChI=1S/C12H19N5O2S.C3H8/c1-17-7-9(5-16-17)4-14-11(18)6-15-12(19)10-8-20-3-2-13-10;1-3-2/h5,7,10,13H,2-4,6,8H2,1H3,(H,14,18)(H,15,19);3H2,1-2H3
InChIKeyMHIYKKTZVYNGCO-UHFFFAOYSA-N
MW341.48 g/mol
LogP0.27
Rot. Bonds5

About N-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]thiomorpholine-3-carboxamide;propane

N-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]thiomorpholine-3-carboxamide;propane (PubChem CID 169192488) has the molecular formula C15H27N5O2S and a molecular weight of 341.48 g/mol. Its IUPAC name is N-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]thiomorpholine-3-carboxamide;propane.

Molecular Properties

Compound NameN-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]thiomorpholine-3-carboxamide;propane
PubChem CID169192488
Molecular FormulaC15H27N5O2S
Molecular Weight341.48 g/mol
Exact Mass341.19
IUPAC NameN-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]thiomorpholine-3-carboxamide;propane
SMILESCCC.Cn1cc(CNC(=O)CNC(=O)C2CSCCN2)cn1
InChIInChI=1S/C12H19N5O2S.C3H8/c1-17-7-9(5-16-17)4-14-11(18)6-15-12(19)10-8-20-3-2-13-10;1-3-2/h5,7,10,13H,2-4,6,8H2,1H3,(H,14,18)(H,15,19);3H2,1-2H3
InChIKeyMHIYKKTZVYNGCO-UHFFFAOYSA-N
XLogP0.27
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]thiomorpholine-3-carboxamide;propane?
The IUPAC name of N-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]thiomorpholine-3-carboxamide;propane (CID 169192488) is N-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]thiomorpholine-3-carboxamide;propane.
What is the SMILES notation for N-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]thiomorpholine-3-carboxamide;propane?
The canonical SMILES for N-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]thiomorpholine-3-carboxamide;propane is CCC.Cn1cc(CNC(=O)CNC(=O)C2CSCCN2)cn1.
What is the InChIKey of N-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]thiomorpholine-3-carboxamide;propane?
The InChIKey is MHIYKKTZVYNGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S.C3H8/c1-17-7-9(5-16-17)4-14-11(18)6-15-12(19)10-8-20-3-2-13-10;1-3-2/h5,7,10,13H,2-4,6,8H2,1H3,(H,14,18)(H,15,19);3H2,1-2H3.
What are the key properties of N-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]thiomorpholine-3-carboxamide;propane?
N-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]thiomorpholine-3-carboxamide;propane has a molecular weight of 341.48 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]thiomorpholine-3-carboxamide;propane is sourced from PubChem (CID 169192488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).