5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-3-yl)pyridine-3-carbonitrile

About 5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-3-yl)pyridine-3-carbonitrile

5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-3-yl)pyridine-3-carbonitrile (PubChem CID 130364052) has the molecular formula C25H23N7O3S and a molecular weight of 501.57 g/mol. Its IUPAC name is 5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-3-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name	5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-3-yl)pyridine-3-carbonitrile
PubChem CID	130364052
Molecular Formula	C25H23N7O3S
Molecular Weight	501.57 g/mol
Exact Mass	501.16
IUPAC Name	5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-3-yl)pyridine-3-carbonitrile
SMILES	N#Cc1cc(CNCC2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)cnc1-c1ccoc1
InChI	InChI=1S/C25H23N7O3S/c26-11-19-9-17(14-29-22(19)18-4-8-35-15-18)13-27-12-16-2-6-32(7-3-16)24-28-5-1-20(30-24)10-21-23(33)31-25(34)36-21/h1,4-5,8-10,14-16,27H,2-3,6-7,12-13H2,(H,31,33,34)/b21-10-
InChIKey	UBFISKBUTMFLRV-FBHDLOMBSA-N
XLogP	3.33
TPSA	137.04 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-3-yl)pyridine-3-carbonitrile?

The IUPAC name of 5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-3-yl)pyridine-3-carbonitrile (CID 130364052) is 5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-3-yl)pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-3-yl)pyridine-3-carbonitrile?

The canonical SMILES for 5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-3-yl)pyridine-3-carbonitrile is N#Cc1cc(CNCC2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)cnc1-c1ccoc1.

What is the InChIKey of 5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-3-yl)pyridine-3-carbonitrile?

The InChIKey is UBFISKBUTMFLRV-FBHDLOMBSA-N. The full InChI is InChI=1S/C25H23N7O3S/c26-11-19-9-17(14-29-22(19)18-4-8-35-15-18)13-27-12-16-2-6-32(7-3-16)24-28-5-1-20(30-24)10-21-23(33)31-25(34)36-21/h1,4-5,8-10,14-16,27H,2-3,6-7,12-13H2,(H,31,33,34)/b21-10-.

What are the key properties of 5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-3-yl)pyridine-3-carbonitrile?

5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-3-yl)pyridine-3-carbonitrile has a molecular weight of 501.57 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-2-(furan-3-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 130364052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).