6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide

C18H27N5O2S — CID 56753480

IUPAC6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCN1CCN(c2ncccc2CNC(=O)C2CSC(C)(C)C(=O)N2)CC1
InChIInChI=1S/C18H27N5O2S/c1-18(2)17(25)21-14(12-26-18)16(24)20-11-13-5-4-6-19-15(13)23-9-7-22(3)8-10-23/h4-6,14H,7-12H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyFQQWUEVTKMWYOT-UHFFFAOYSA-N
MW377.51 g/mol
LogP0.46
Rot. Bonds4

About 6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide

6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 56753480) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID56753480
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide
SMILESCN1CCN(c2ncccc2CNC(=O)C2CSC(C)(C)C(=O)N2)CC1
InChIInChI=1S/C18H27N5O2S/c1-18(2)17(25)21-14(12-26-18)16(24)20-11-13-5-4-6-19-15(13)23-9-7-22(3)8-10-23/h4-6,14H,7-12H2,1-3H3,(H,20,24)(H,21,25)
InChIKeyFQQWUEVTKMWYOT-UHFFFAOYSA-N
XLogP0.46
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of 6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide (CID 56753480) is 6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for 6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for 6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide is CN1CCN(c2ncccc2CNC(=O)C2CSC(C)(C)C(=O)N2)CC1.
What is the InChIKey of 6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is FQQWUEVTKMWYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-18(2)17(25)21-14(12-26-18)16(24)20-11-13-5-4-6-19-15(13)23-9-7-22(3)8-10-23/h4-6,14H,7-12H2,1-3H3,(H,20,24)(H,21,25).
What are the key properties of 6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide?
6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 56753480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).