N-[4-[4-chloro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide

C20H13ClF3N5O4S — CID 89012841

IUPACN-[4-[4-chloro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide
SMILESCn1c(=O)[nH]c2ccnc(CC(=O)Nc3nc(-c4ccc(Cl)c(OC(F)(F)F)c4)cs3)c2c1=O
InChIInChI=1S/C20H13ClF3N5O4S/c1-29-17(31)16-11(27-19(29)32)4-5-25-12(16)7-15(30)28-18-26-13(8-34-18)9-2-3-10(21)14(6-9)33-20(22,23)24/h2-6,8H,7H2,1H3,(H,27,32)(H,26,28,30)
InChIKeyPOFPOFTYMVISGX-UHFFFAOYSA-N
MW511.87 g/mol
LogP3.48
Rot. Bonds5

About N-[4-[4-chloro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide

N-[4-[4-chloro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide (PubChem CID 89012841) has the molecular formula C20H13ClF3N5O4S and a molecular weight of 511.87 g/mol. Its IUPAC name is N-[4-[4-chloro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[4-chloro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide
PubChem CID89012841
Molecular FormulaC20H13ClF3N5O4S
Molecular Weight511.87 g/mol
Exact Mass511.03
IUPAC NameN-[4-[4-chloro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide
SMILESCn1c(=O)[nH]c2ccnc(CC(=O)Nc3nc(-c4ccc(Cl)c(OC(F)(F)F)c4)cs3)c2c1=O
InChIInChI=1S/C20H13ClF3N5O4S/c1-29-17(31)16-11(27-19(29)32)4-5-25-12(16)7-15(30)28-18-26-13(8-34-18)9-2-3-10(21)14(6-9)33-20(22,23)24/h2-6,8H,7H2,1H3,(H,27,32)(H,26,28,30)
InChIKeyPOFPOFTYMVISGX-UHFFFAOYSA-N
XLogP3.48
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.87
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide
CID 89012834
N-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide
CID 89012897
2-(6-chloro-1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 53391244
N-[4-[4-fluoro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxothieno[2,3-d]pyrimidin-5-yl)acetamide
CID 46926860
N-[4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
CID 46917604
2-(6-bromo-1,3-dimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)-N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 53391331
ethyl 5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,4-dioxo-1H-quinazoline-3-carboxylate
CID 58026092
2-(5-chlorothiophen-2-yl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 41340418
N-[4-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
CID 46918233
N-[4-[3-chloro-4-(2,2-dimethylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide
CID 53390570
2-(4-chlorophenyl)-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 4244031
N-[4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-thieno[2,3-d]pyrimidin-5-yl)acetamide
CID 89028073

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[4-[4-chloro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide (CID 89012841) is N-[4-[4-chloro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[4-[4-chloro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[4-[4-chloro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide is Cn1c(=O)[nH]c2ccnc(CC(=O)Nc3nc(-c4ccc(Cl)c(OC(F)(F)F)c4)cs3)c2c1=O.
What is the InChIKey of N-[4-[4-chloro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide?
The InChIKey is POFPOFTYMVISGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N5O4S/c1-29-17(31)16-11(27-19(29)32)4-5-25-12(16)7-15(30)28-18-26-13(8-34-18)9-2-3-10(21)14(6-9)33-20(22,23)24/h2-6,8H,7H2,1H3,(H,27,32)(H,26,28,30).
What are the key properties of N-[4-[4-chloro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide?
N-[4-[4-chloro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide has a molecular weight of 511.87 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(3-methyl-2,4-dioxo-1H-pyrido[4,3-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 89012841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).