N-[(1,4-dimethylpiperazin-2-yl)methyl]thiomorpholine-3-carboxamide

C12H24N4OS — CID 82917561

IUPACN-[(1,4-dimethylpiperazin-2-yl)methyl]thiomorpholine-3-carboxamide
SMILESCN1CCN(C)C(CNC(=O)C2CSCCN2)C1
InChIInChI=1S/C12H24N4OS/c1-15-4-5-16(2)10(8-15)7-14-12(17)11-9-18-6-3-13-11/h10-11,13H,3-9H2,1-2H3,(H,14,17)
InChIKeyXKALJBGGCNXQBY-UHFFFAOYSA-N
MW272.42 g/mol
LogP-0.95
Rot. Bonds3

About N-[(1,4-dimethylpiperazin-2-yl)methyl]thiomorpholine-3-carboxamide

N-[(1,4-dimethylpiperazin-2-yl)methyl]thiomorpholine-3-carboxamide (PubChem CID 82917561) has the molecular formula C12H24N4OS and a molecular weight of 272.42 g/mol. Its IUPAC name is N-[(1,4-dimethylpiperazin-2-yl)methyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[(1,4-dimethylpiperazin-2-yl)methyl]thiomorpholine-3-carboxamide
PubChem CID82917561
Molecular FormulaC12H24N4OS
Molecular Weight272.42 g/mol
Exact Mass272.17
IUPAC NameN-[(1,4-dimethylpiperazin-2-yl)methyl]thiomorpholine-3-carboxamide
SMILESCN1CCN(C)C(CNC(=O)C2CSCCN2)C1
InChIInChI=1S/C12H24N4OS/c1-15-4-5-16(2)10(8-15)7-14-12(17)11-9-18-6-3-13-11/h10-11,13H,3-9H2,1-2H3,(H,14,17)
InChIKeyXKALJBGGCNXQBY-UHFFFAOYSA-N
XLogP-0.95
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]thiomorpholine-3-carboxamide?
The IUPAC name of N-[(1,4-dimethylpiperazin-2-yl)methyl]thiomorpholine-3-carboxamide (CID 82917561) is N-[(1,4-dimethylpiperazin-2-yl)methyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for N-[(1,4-dimethylpiperazin-2-yl)methyl]thiomorpholine-3-carboxamide?
The canonical SMILES for N-[(1,4-dimethylpiperazin-2-yl)methyl]thiomorpholine-3-carboxamide is CN1CCN(C)C(CNC(=O)C2CSCCN2)C1.
What is the InChIKey of N-[(1,4-dimethylpiperazin-2-yl)methyl]thiomorpholine-3-carboxamide?
The InChIKey is XKALJBGGCNXQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4OS/c1-15-4-5-16(2)10(8-15)7-14-12(17)11-9-18-6-3-13-11/h10-11,13H,3-9H2,1-2H3,(H,14,17).
What are the key properties of N-[(1,4-dimethylpiperazin-2-yl)methyl]thiomorpholine-3-carboxamide?
N-[(1,4-dimethylpiperazin-2-yl)methyl]thiomorpholine-3-carboxamide has a molecular weight of 272.42 g/mol, XLogP of -0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpiperazin-2-yl)methyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 82917561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).