N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide

C23H23F2N5O4S — CID 46947434

IUPACN-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
SMILESCC(C)COc1c(F)cc(-c2csc(NC(=O)Cn3ccc4c3c(=O)n(C)c(=O)n4C)n2)cc1F
InChIInChI=1S/C23H23F2N5O4S/c1-12(2)10-34-20-14(24)7-13(8-15(20)25)16-11-35-22(26-16)27-18(31)9-30-6-5-17-19(30)21(32)29(4)23(33)28(17)3/h5-8,11-12H,9-10H2,1-4H3,(H,26,27,31)
InChIKeyJZJXUDDDTMHSBU-UHFFFAOYSA-N
MW503.53 g/mol
LogP3.11
Rot. Bonds7

About N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide

N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide (PubChem CID 46947434) has the molecular formula C23H23F2N5O4S and a molecular weight of 503.53 g/mol. Its IUPAC name is N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
PubChem CID46947434
Molecular FormulaC23H23F2N5O4S
Molecular Weight503.53 g/mol
Exact Mass503.14
IUPAC NameN-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide
SMILESCC(C)COc1c(F)cc(-c2csc(NC(=O)Cn3ccc4c3c(=O)n(C)c(=O)n4C)n2)cc1F
InChIInChI=1S/C23H23F2N5O4S/c1-12(2)10-34-20-14(24)7-13(8-15(20)25)16-11-35-22(26-16)27-18(31)9-30-6-5-17-19(30)21(32)29(4)23(33)28(17)3/h5-8,11-12H,9-10H2,1-4H3,(H,26,27,31)
InChIKeyJZJXUDDDTMHSBU-UHFFFAOYSA-N
XLogP3.11
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide (CID 46947434) is N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide is CC(C)COc1c(F)cc(-c2csc(NC(=O)Cn3ccc4c3c(=O)n(C)c(=O)n4C)n2)cc1F.
What is the InChIKey of N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
The InChIKey is JZJXUDDDTMHSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N5O4S/c1-12(2)10-34-20-14(24)7-13(8-15(20)25)16-11-35-22(26-16)27-18(31)9-30-6-5-17-19(30)21(32)29(4)23(33)28(17)3/h5-8,11-12H,9-10H2,1-4H3,(H,26,27,31).
What are the key properties of N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide?
N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide has a molecular weight of 503.53 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-difluoro-4-(2-methylpropoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 46947434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).