N-[4-(3,5-difluoro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,6-trimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide

C24H26F2N6O4S — CID 88573447

IUPACN-[4-(3,5-difluoro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,6-trimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
SMILESCCCCCOc1c(F)cc(-c2csc(NC(=O)Cn3nc(C)c4c3c(=O)n(C)c(=O)n4C)n2)cc1F
InChIInChI=1S/C24H26F2N6O4S/c1-5-6-7-8-36-21-15(25)9-14(10-16(21)26)17-12-37-23(27-17)28-18(33)11-32-20-19(13(2)29-32)30(3)24(35)31(4)22(20)34/h9-10,12H,5-8,11H2,1-4H3,(H,27,28,33)
InChIKeyUHRHDZROEOYJOA-UHFFFAOYSA-N
MW532.57 g/mol
LogP3.35
Rot. Bonds9

About N-[4-(3,5-difluoro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,6-trimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide

N-[4-(3,5-difluoro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,6-trimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (PubChem CID 88573447) has the molecular formula C24H26F2N6O4S and a molecular weight of 532.57 g/mol. Its IUPAC name is N-[4-(3,5-difluoro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,6-trimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3,5-difluoro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,6-trimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
PubChem CID88573447
Molecular FormulaC24H26F2N6O4S
Molecular Weight532.57 g/mol
Exact Mass532.17
IUPAC NameN-[4-(3,5-difluoro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,6-trimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide
SMILESCCCCCOc1c(F)cc(-c2csc(NC(=O)Cn3nc(C)c4c3c(=O)n(C)c(=O)n4C)n2)cc1F
InChIInChI=1S/C24H26F2N6O4S/c1-5-6-7-8-36-21-15(25)9-14(10-16(21)26)17-12-37-23(27-17)28-18(33)11-32-20-19(13(2)29-32)30(3)24(35)31(4)22(20)34/h9-10,12H,5-8,11H2,1-4H3,(H,27,28,33)
InChIKeyUHRHDZROEOYJOA-UHFFFAOYSA-N
XLogP3.35
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-difluoro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,6-trimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
The IUPAC name of N-[4-(3,5-difluoro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,6-trimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide (CID 88573447) is N-[4-(3,5-difluoro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,6-trimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[4-(3,5-difluoro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,6-trimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
The canonical SMILES for N-[4-(3,5-difluoro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,6-trimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide is CCCCCOc1c(F)cc(-c2csc(NC(=O)Cn3nc(C)c4c3c(=O)n(C)c(=O)n4C)n2)cc1F.
What is the InChIKey of N-[4-(3,5-difluoro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,6-trimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
The InChIKey is UHRHDZROEOYJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O4S/c1-5-6-7-8-36-21-15(25)9-14(10-16(21)26)17-12-37-23(27-17)28-18(33)11-32-20-19(13(2)29-32)30(3)24(35)31(4)22(20)34/h9-10,12H,5-8,11H2,1-4H3,(H,27,28,33).
What are the key properties of N-[4-(3,5-difluoro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,6-trimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide?
N-[4-(3,5-difluoro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,6-trimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide has a molecular weight of 532.57 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-difluoro-4-pentoxyphenyl)-1,3-thiazol-2-yl]-2-(3,4,6-trimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetamide is sourced from PubChem (CID 88573447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).