2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile

C23H21N5O2S2 — CID 58264104

IUPAC2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
SMILESC=CC(=O)Cc1ccc(Sc2cc(N3CCOCC3)cc(Nc3ncc(C#N)s3)n2)cc1
InChIInChI=1S/C23H21N5O2S2/c1-2-18(29)11-16-3-5-19(6-4-16)31-22-13-17(28-7-9-30-10-8-28)12-21(26-22)27-23-25-15-20(14-24)32-23/h2-6,12-13,15H,1,7-11H2,(H,25,26,27)
InChIKeyISGKDKJKWDFPQD-UHFFFAOYSA-N
MW463.59 g/mol
LogP4.44
Rot. Bonds8

About 2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile

2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 58264104) has the molecular formula C23H21N5O2S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is 2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID58264104
Molecular FormulaC23H21N5O2S2
Molecular Weight463.59 g/mol
Exact Mass463.11
IUPAC Name2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile
SMILESC=CC(=O)Cc1ccc(Sc2cc(N3CCOCC3)cc(Nc3ncc(C#N)s3)n2)cc1
InChIInChI=1S/C23H21N5O2S2/c1-2-18(29)11-16-3-5-19(6-4-16)31-22-13-17(28-7-9-30-10-8-28)12-21(26-22)27-23-25-15-20(14-24)32-23/h2-6,12-13,15H,1,7-11H2,(H,25,26,27)
InChIKeyISGKDKJKWDFPQD-UHFFFAOYSA-N
XLogP4.44
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile (CID 58264104) is 2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile is C=CC(=O)Cc1ccc(Sc2cc(N3CCOCC3)cc(Nc3ncc(C#N)s3)n2)cc1.
What is the InChIKey of 2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is ISGKDKJKWDFPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S2/c1-2-18(29)11-16-3-5-19(6-4-16)31-22-13-17(28-7-9-30-10-8-28)12-21(26-22)27-23-25-15-20(14-24)32-23/h2-6,12-13,15H,1,7-11H2,(H,25,26,27).
What are the key properties of 2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile?
2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 463.59 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-morpholin-4-yl-6-[4-(2-oxobut-3-enyl)phenyl]sulfanyl-2-pyridinyl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 58264104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).