2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide

C25H21N5O4S3 — CID 166629757

IUPAC2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide
SMILESCOc1cc(-c2nc(SCC(=O)Nc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C25H21N5O4S3/c1-32-18-11-15(12-19(33-2)22(18)34-3)21-17(13-26)23(37-25-27-9-10-35-25)30-24(29-21)36-14-20(31)28-16-7-5-4-6-8-16/h4-12H,14H2,1-3H3,(H,28,31)
InChIKeyUFWOIYSVUCDACE-UHFFFAOYSA-N
MW551.68 g/mol
LogP5.38
Rot. Bonds10

About 2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide

2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide (PubChem CID 166629757) has the molecular formula C25H21N5O4S3 and a molecular weight of 551.68 g/mol. Its IUPAC name is 2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide
PubChem CID166629757
Molecular FormulaC25H21N5O4S3
Molecular Weight551.68 g/mol
Exact Mass551.08
IUPAC Name2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide
SMILESCOc1cc(-c2nc(SCC(=O)Nc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C25H21N5O4S3/c1-32-18-11-15(12-19(33-2)22(18)34-3)21-17(13-26)23(37-25-27-9-10-35-25)30-24(29-21)36-14-20(31)28-16-7-5-4-6-8-16/h4-12H,14H2,1-3H3,(H,28,31)
InChIKeyUFWOIYSVUCDACE-UHFFFAOYSA-N
XLogP5.38
TPSA119.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166629971
2-pyrimidin-2-ylsulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 2592805
2-benzylsulfanyl-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166627756
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155551673
2-(2-thiophen-2-ylquinazolin-4-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16507503
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 46497838
2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 16751203
4-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
CID 166631857
5-cyano-4-(4-methoxyphenyl)-2-methyl-6-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-N-phenylpyridine-3-carboxamide
CID 45032127
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 23889414
2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3142260
2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 4693909

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide?
The IUPAC name of 2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide (CID 166629757) is 2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide is COc1cc(-c2nc(SCC(=O)Nc3ccccc3)nc(Sc3nccs3)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide?
The InChIKey is UFWOIYSVUCDACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4S3/c1-32-18-11-15(12-19(33-2)22(18)34-3)21-17(13-26)23(37-25-27-9-10-35-25)30-24(29-21)36-14-20(31)28-16-7-5-4-6-8-16/h4-12H,14H2,1-3H3,(H,28,31).
What are the key properties of 2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide?
2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide has a molecular weight of 551.68 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanyl-N-phenylacetamide is sourced from PubChem (CID 166629757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).