(5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C19H26N6O2S — CID 87310688

IUPAC(5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCC4CCNC4)CC3)n2)S1
InChIInChI=1S/C19H26N6O2S/c26-17-16(28-19(27)24-17)9-15-2-6-22-18(23-15)25-7-3-13(4-8-25)10-21-12-14-1-5-20-11-14/h2,6,9,13-14,20-21H,1,3-5,7-8,10-12H2,(H,24,26,27)/b16-9+
InChIKeyONRIDVZXJPLLRU-CXUHLZMHSA-N
MW402.52 g/mol
LogP1.22
Rot. Bonds6

About (5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87310688) has the molecular formula C19H26N6O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is (5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87310688
Molecular FormulaC19H26N6O2S
Molecular Weight402.52 g/mol
Exact Mass402.18
IUPAC Name(5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCC4CCNC4)CC3)n2)S1
InChIInChI=1S/C19H26N6O2S/c26-17-16(28-19(27)24-17)9-15-2-6-22-18(23-15)25-7-3-13(4-8-25)10-21-12-14-1-5-20-11-14/h2,6,9,13-14,20-21H,1,3-5,7-8,10-12H2,(H,24,26,27)/b16-9+
InChIKeyONRIDVZXJPLLRU-CXUHLZMHSA-N
XLogP1.22
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87310688) is (5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCC4CCNC4)CC3)n2)S1.
What is the InChIKey of (5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ONRIDVZXJPLLRU-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H26N6O2S/c26-17-16(28-19(27)24-17)9-15-2-6-22-18(23-15)25-7-3-13(4-8-25)10-21-12-14-1-5-20-11-14/h2,6,9,13-14,20-21H,1,3-5,7-8,10-12H2,(H,24,26,27)/b16-9+.
What are the key properties of (5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 402.52 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[2-[4-[(pyrrolidin-3-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87310688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).