[[4-[[4-[(2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate

C28H30N6O5S2 — CID 123177669

IUPAC[[4-[[4-[(2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate
SMILESCC(=O)OCOC(=O)N(Cc1cccc(-c2ccsc2)n1)C1CCC(Nc2nccc(C=C3CNC(=O)S3)n2)CC1
InChIInChI=1S/C28H30N6O5S2/c1-18(35)38-17-39-28(37)34(15-22-3-2-4-25(31-22)19-10-12-40-16-19)23-7-5-20(6-8-23)32-26-29-11-9-21(33-26)13-24-14-30-27(36)41-24/h2-4,9-13,16,20,23H,5-8,14-15,17H2,1H3,(H,30,36)(H,29,32,33)
InChIKeyAGRBZCAYQWQLPO-UHFFFAOYSA-N
MW594.72 g/mol
LogP5.28
Rot. Bonds9

About [[4-[[4-[(2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate

[[4-[[4-[(2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate (PubChem CID 123177669) has the molecular formula C28H30N6O5S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is [[4-[[4-[(2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate.

Molecular Properties

Compound Name[[4-[[4-[(2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate
PubChem CID123177669
Molecular FormulaC28H30N6O5S2
Molecular Weight594.72 g/mol
Exact Mass594.17
IUPAC Name[[4-[[4-[(2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate
SMILESCC(=O)OCOC(=O)N(Cc1cccc(-c2ccsc2)n1)C1CCC(Nc2nccc(C=C3CNC(=O)S3)n2)CC1
InChIInChI=1S/C28H30N6O5S2/c1-18(35)38-17-39-28(37)34(15-22-3-2-4-25(31-22)19-10-12-40-16-19)23-7-5-20(6-8-23)32-26-29-11-9-21(33-26)13-24-14-30-27(36)41-24/h2-4,9-13,16,20,23H,5-8,14-15,17H2,1H3,(H,30,36)(H,29,32,33)
InChIKeyAGRBZCAYQWQLPO-UHFFFAOYSA-N
XLogP5.28
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[[4-[(2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate?
The IUPAC name of [[4-[[4-[(2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate (CID 123177669) is [[4-[[4-[(2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate.
What is the SMILES notation for [[4-[[4-[(2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate?
The canonical SMILES for [[4-[[4-[(2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate is CC(=O)OCOC(=O)N(Cc1cccc(-c2ccsc2)n1)C1CCC(Nc2nccc(C=C3CNC(=O)S3)n2)CC1.
What is the InChIKey of [[4-[[4-[(2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate?
The InChIKey is AGRBZCAYQWQLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5S2/c1-18(35)38-17-39-28(37)34(15-22-3-2-4-25(31-22)19-10-12-40-16-19)23-7-5-20(6-8-23)32-26-29-11-9-21(33-26)13-24-14-30-27(36)41-24/h2-4,9-13,16,20,23H,5-8,14-15,17H2,1H3,(H,30,36)(H,29,32,33).
What are the key properties of [[4-[[4-[(2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate?
[[4-[[4-[(2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate has a molecular weight of 594.72 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[4-[(2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]amino]cyclohexyl]-[(6-thiophen-3-yl-2-pyridinyl)methyl]carbamoyl]oxymethyl acetate is sourced from PubChem (CID 123177669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).