5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-2-one

About 5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-2-one

5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-2-one (PubChem CID 123807509) has the molecular formula C19H28N6OS and a molecular weight of 388.54 g/mol. Its IUPAC name is 5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name	5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-2-one
PubChem CID	123807509
Molecular Formula	C19H28N6OS
Molecular Weight	388.54 g/mol
Exact Mass	388.20
IUPAC Name	5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-2-one
SMILES	O=C1NCC(=Cc2ccnc(N3CCC(CNCC4CCNC4)CC3)n2)S1
InChI	InChI=1S/C19H28N6OS/c26-19-23-13-17(27-19)9-16-2-6-22-18(24-16)25-7-3-14(4-8-25)10-21-12-15-1-5-20-11-15/h2,6,9,14-15,20-21H,1,3-5,7-8,10-13H2,(H,23,26)
InChIKey	MJCIEMJVEOZUCB-UHFFFAOYSA-N
XLogP	1.69
TPSA	82.18 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.54
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thioester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-2-one?

The IUPAC name of 5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-2-one (CID 123807509) is 5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-2-one.

What is the SMILES notation for 5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-2-one?

The canonical SMILES for 5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-2-one is O=C1NCC(=Cc2ccnc(N3CCC(CNCC4CCNC4)CC3)n2)S1.

What is the InChIKey of 5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-2-one?

The InChIKey is MJCIEMJVEOZUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6OS/c26-19-23-13-17(27-19)9-16-2-6-22-18(24-16)25-7-3-14(4-8-25)10-21-12-15-1-5-20-11-15/h2,6,9,14-15,20-21H,1,3-5,7-8,10-13H2,(H,23,26).

What are the key properties of 5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-2-one?

5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-2-one has a molecular weight of 388.54 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidin-2-one is sourced from PubChem (CID 123807509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).