N-[4-[(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide

C22H21N5O3S — CID 55753620

IUPACN-[4-[(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCC(=O)N(c1nc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cs1)c1ccc(C)cc1C
InChIInChI=1S/C22H21N5O3S/c1-13-4-7-19(14(2)8-13)27(15(3)28)21-24-17(12-31-21)11-26-20(29)16(9-23)10-25(22(26)30)18-5-6-18/h4,7-8,10,12,18H,5-6,11H2,1-3H3
InChIKeyQAOSTPSTYMFSFM-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.02
Rot. Bonds5

About N-[4-[(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide

N-[4-[(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 55753620) has the molecular formula C22H21N5O3S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[4-[(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID55753620
Molecular FormulaC22H21N5O3S
Molecular Weight435.51 g/mol
Exact Mass435.14
IUPAC NameN-[4-[(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCC(=O)N(c1nc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cs1)c1ccc(C)cc1C
InChIInChI=1S/C22H21N5O3S/c1-13-4-7-19(14(2)8-13)27(15(3)28)21-24-17(12-31-21)11-26-20(29)16(9-23)10-25(22(26)30)18-5-6-18/h4,7-8,10,12,18H,5-6,11H2,1-3H3
InChIKeyQAOSTPSTYMFSFM-UHFFFAOYSA-N
XLogP3.02
TPSA100.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of N-[4-[(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide (CID 55753620) is N-[4-[(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for N-[4-[(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for N-[4-[(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide is CC(=O)N(c1nc(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cs1)c1ccc(C)cc1C.
What is the InChIKey of N-[4-[(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is QAOSTPSTYMFSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S/c1-13-4-7-19(14(2)8-13)27(15(3)28)21-24-17(12-31-21)11-26-20(29)16(9-23)10-25(22(26)30)18-5-6-18/h4,7-8,10,12,18H,5-6,11H2,1-3H3.
What are the key properties of N-[4-[(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide?
N-[4-[(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 435.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-cyano-3-cyclopropyl-2,6-dioxopyrimidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 55753620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).