N-[2-(1-methylpyrazol-4-yl)ethyl]thiomorpholine-4-carboxamide

C11H18N4OS — CID 71892887

IUPACN-[2-(1-methylpyrazol-4-yl)ethyl]thiomorpholine-4-carboxamide
SMILESCn1cc(CCNC(=O)N2CCSCC2)cn1
InChIInChI=1S/C11H18N4OS/c1-14-9-10(8-13-14)2-3-12-11(16)15-4-6-17-7-5-15/h8-9H,2-7H2,1H3,(H,12,16)
InChIKeyXGMMMLWKOLYDMB-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.72
Rot. Bonds3

About N-[2-(1-methylpyrazol-4-yl)ethyl]thiomorpholine-4-carboxamide

N-[2-(1-methylpyrazol-4-yl)ethyl]thiomorpholine-4-carboxamide (PubChem CID 71892887) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is N-[2-(1-methylpyrazol-4-yl)ethyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1-methylpyrazol-4-yl)ethyl]thiomorpholine-4-carboxamide
PubChem CID71892887
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC NameN-[2-(1-methylpyrazol-4-yl)ethyl]thiomorpholine-4-carboxamide
SMILESCn1cc(CCNC(=O)N2CCSCC2)cn1
InChIInChI=1S/C11H18N4OS/c1-14-9-10(8-13-14)2-3-12-11(16)15-4-6-17-7-5-15/h8-9H,2-7H2,1H3,(H,12,16)
InChIKeyXGMMMLWKOLYDMB-UHFFFAOYSA-N
XLogP0.72
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrazol-4-yl)ethyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[2-(1-methylpyrazol-4-yl)ethyl]thiomorpholine-4-carboxamide (CID 71892887) is N-[2-(1-methylpyrazol-4-yl)ethyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[2-(1-methylpyrazol-4-yl)ethyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[2-(1-methylpyrazol-4-yl)ethyl]thiomorpholine-4-carboxamide is Cn1cc(CCNC(=O)N2CCSCC2)cn1.
What is the InChIKey of N-[2-(1-methylpyrazol-4-yl)ethyl]thiomorpholine-4-carboxamide?
The InChIKey is XGMMMLWKOLYDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-14-9-10(8-13-14)2-3-12-11(16)15-4-6-17-7-5-15/h8-9H,2-7H2,1H3,(H,12,16).
What are the key properties of N-[2-(1-methylpyrazol-4-yl)ethyl]thiomorpholine-4-carboxamide?
N-[2-(1-methylpyrazol-4-yl)ethyl]thiomorpholine-4-carboxamide has a molecular weight of 254.36 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrazol-4-yl)ethyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 71892887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).