5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H27N5O3S2 — CID 3730445

IUPAC5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc2nc(N3CCN(CCO)CC3)c(C=C3SC(=S)N(C(C)C)C3=O)c(=O)n2c1
InChIInChI=1S/C22H27N5O3S2/c1-14(2)27-21(30)17(32-22(27)31)12-16-19(25-8-6-24(7-9-25)10-11-28)23-18-5-4-15(3)13-26(18)20(16)29/h4-5,12-14,28H,6-11H2,1-3H3
InChIKeyUOFQVDNWNXRPCP-UHFFFAOYSA-N
MW473.62 g/mol
LogP1.73
Rot. Bonds5

About 5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3730445) has the molecular formula C22H27N5O3S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3730445
Molecular FormulaC22H27N5O3S2
Molecular Weight473.62 g/mol
Exact Mass473.16
IUPAC Name5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc2nc(N3CCN(CCO)CC3)c(C=C3SC(=S)N(C(C)C)C3=O)c(=O)n2c1
InChIInChI=1S/C22H27N5O3S2/c1-14(2)27-21(30)17(32-22(27)31)12-16-19(25-8-6-24(7-9-25)10-11-28)23-18-5-4-15(3)13-26(18)20(16)29/h4-5,12-14,28H,6-11H2,1-3H3
InChIKeyUOFQVDNWNXRPCP-UHFFFAOYSA-N
XLogP1.73
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3844658
(5E)-5-[[7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1418742
3-benzyl-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3847459
6-[(5E)-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 18805499
1-[7-methyl-4-oxo-3-[(E)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrido[1,2-a]pyrimidin-2-yl]piperidine-4-carboxamide
CID 18805348
(5E)-5-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51443669
(5Z)-3-[(2S)-butan-2-yl]-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92521364
5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3340172
3-[5-[[2-(4-ethylpiperazin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 4047392
3-ethyl-5-[[7-methyl-2-(4-methylpiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3340304
(5E)-5-[(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1393541
(5Z)-3-[(2R)-butan-2-yl]-5-[[2-[4-(2-methoxyphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 98145317

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3730445) is 5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc2nc(N3CCN(CCO)CC3)c(C=C3SC(=S)N(C(C)C)C3=O)c(=O)n2c1.
What is the InChIKey of 5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UOFQVDNWNXRPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S2/c1-14(2)27-21(30)17(32-22(27)31)12-16-19(25-8-6-24(7-9-25)10-11-28)23-18-5-4-15(3)13-26(18)20(16)29/h4-5,12-14,28H,6-11H2,1-3H3.
What are the key properties of 5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 473.62 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3730445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).