5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione — IUPAC name, SMILES, InChIKey & properties

Name: 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione

5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione (PubChem CID 158663693) has the molecular formula C66H65N13O10S4 and a molecular weight of 1328.59 g/mol. Its IUPAC name is 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione.

Molecular Properties

Compound Name	5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione
PubChem CID	158663693
Molecular Formula	C66H65N13O10S4
Molecular Weight	1328.59 g/mol
Exact Mass	1327.39
IUPAC Name	5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione
SMILES	CN(CCc1ccccc1)c1nccc(C=C2SC(=O)CC2=O)n1.O=C1CC(=O)C(=Cc2ccnc(N3CCCC3)n2)S1.O=C1CC(=O)C(=Cc2ccnc(N3CCCCC3)n2)S1.O=C1CC(=O)C(=Cc2ccnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)S1
InChI	InChI=1S/C21H20N4O4S.C18H17N3O2S.C14H15N3O2S.C13H13N3O2S/c26-16-11-20(27)30-19(16)10-15-3-4-22-21(23-15)25-7-5-24(6-8-25)12-14-1-2-17-18(9-14)29-13-28-17;1-21(10-8-13-5-3-2-4-6-13)18-19-9-7-14(20-18)11-16-15(22)12-17(23)24-16;18-11-9-13(19)20-12(11)8-10-4-5-15-14(16-10)17-6-2-1-3-7-17;17-10-8-12(18)19-11(10)7-9-3-4-14-13(15-9)16-5-1-2-6-16/h1-4,9-10H,5-8,11-13H2;2-7,9,11H,8,10,12H2,1H3;4-5,8H,1-3,6-7,9H2;3-4,7H,1-2,5-6,8H2
InChIKey	IDBRKDKEEFQOKB-UHFFFAOYSA-N
XLogP	8.52
TPSA	274.34 Å²
H-Bond Donors
H-Bond Acceptors	27
Rotatable Bonds	13
Heavy Atoms	93
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.59
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione?

The IUPAC name of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione (CID 158663693) is 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione.

What is the SMILES notation for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione?

The canonical SMILES for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione is CN(CCc1ccccc1)c1nccc(C=C2SC(=O)CC2=O)n1.O=C1CC(=O)C(=Cc2ccnc(N3CCCC3)n2)S1.O=C1CC(=O)C(=Cc2ccnc(N3CCCCC3)n2)S1.O=C1CC(=O)C(=Cc2ccnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)S1.

What is the InChIKey of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione?

The InChIKey is IDBRKDKEEFQOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S.C18H17N3O2S.C14H15N3O2S.C13H13N3O2S/c26-16-11-20(27)30-19(16)10-15-3-4-22-21(23-15)25-7-5-24(6-8-25)12-14-1-2-17-18(9-14)29-13-28-17;1-21(10-8-13-5-3-2-4-6-13)18-19-9-7-14(20-18)11-16-15(22)12-17(23)24-16;18-11-9-13(19)20-12(11)8-10-4-5-15-14(16-10)17-6-2-1-3-7-17;17-10-8-12(18)19-11(10)7-9-3-4-14-13(15-9)16-5-1-2-6-16/h1-4,9-10H,5-8,11-13H2;2-7,9,11H,8,10,12H2,1H3;4-5,8H,1-3,6-7,9H2;3-4,7H,1-2,5-6,8H2.

What are the key properties of 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione?

Where does this data come from?

All data for 5-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[[2-[methyl(2-phenylethyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;5-[(2-piperidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione;5-[(2-pyrrolidin-1-ylpyrimidin-4-yl)methylidene]thiolane-2,4-dione is sourced from PubChem (CID 158663693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).