N-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-carboxamide

C25H23N5O3S — CID 147032128

IUPACN-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-carboxamide
SMILESO=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NC(=O)c4cccc5cccnc45)CC3)n2)S1
InChIInChI=1S/C25H23N5O3S/c31-23(19-5-1-3-16-4-2-11-27-22(16)19)29-17-8-6-15(7-9-17)13-21-26-12-10-18(28-21)14-20-24(32)30-25(33)34-20/h1-5,10-12,14-15,17H,6-9,13H2,(H,29,31)(H,30,32,33)/b20-14-
InChIKeyAXUNNOQPTJRBEA-ZHZULCJRSA-N
MW473.56 g/mol
LogP3.88
Rot. Bonds5

About N-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-carboxamide

N-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-carboxamide (PubChem CID 147032128) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-carboxamide
PubChem CID147032128
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC NameN-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-carboxamide
SMILESO=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NC(=O)c4cccc5cccnc45)CC3)n2)S1
InChIInChI=1S/C25H23N5O3S/c31-23(19-5-1-3-16-4-2-11-27-22(16)19)29-17-8-6-15(7-9-17)13-21-26-12-10-18(28-21)14-20-24(32)30-25(33)34-20/h1-5,10-12,14-15,17H,6-9,13H2,(H,29,31)(H,30,32,33)/b20-14-
InChIKeyAXUNNOQPTJRBEA-ZHZULCJRSA-N
XLogP3.88
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[2-[[4-[[2-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 147846771
N-[2-(cyclopropylamino)ethyl]quinoline-8-carboxamide
CID 55126983
N-[4-(cyclopropylcarbamoyl)phenyl]quinoline-8-carboxamide
CID 51300002
chloromethyl acetate;[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate;(5Z)-5-[[2-[[4-[(6-thiophen-3-yl-2-pyridinyl)methylamino]cyclohexyl]methyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 157256214
N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]furan-2-carboxamide
CID 123929624
(5Z)-5-[[2-[4-[(pyridin-2-ylmethylamino)methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87326189
5-[[2-[4-[[(2-isoquinolin-5-ylphenyl)methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 154062163
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]quinoline-8-carboxamide
CID 69380368
N-(5-amino-2,6-dioxopiperidin-3-yl)quinoline-8-carboxamide
CID 162466167
N-(1-benzylsulfonylpiperidin-4-yl)quinoline-8-carboxamide
CID 86967936
N-(2-aminocyclopropyl)quinoline-8-carboxamide
CID 62875389
5-[[2-[benzyl-[4-[2-(4-fluorophenyl)ethylamino]cyclohexyl]amino]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123688975

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-carboxamide?
The IUPAC name of N-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-carboxamide (CID 147032128) is N-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-carboxamide?
The canonical SMILES for N-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-carboxamide is O=C1NC(=O)/C(=C/c2ccnc(CC3CCC(NC(=O)c4cccc5cccnc45)CC3)n2)S1.
What is the InChIKey of N-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-carboxamide?
The InChIKey is AXUNNOQPTJRBEA-ZHZULCJRSA-N. The full InChI is InChI=1S/C25H23N5O3S/c31-23(19-5-1-3-16-4-2-11-27-22(16)19)29-17-8-6-15(7-9-17)13-21-26-12-10-18(28-21)14-20-24(32)30-25(33)34-20/h1-5,10-12,14-15,17H,6-9,13H2,(H,29,31)(H,30,32,33)/b20-14-.
What are the key properties of N-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-carboxamide?
N-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-carboxamide is sourced from PubChem (CID 147032128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).