N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-cyclopropylamino]phenyl]-3-(trifluoromethoxy)benzamide

C24H19F3N6O3S — CID 59506939

IUPACN-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-cyclopropylamino]phenyl]-3-(trifluoromethoxy)benzamide
SMILESCC(=O)Nc1nc2cnc(N(c3cccc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)C3CC3)nc2s1
InChIInChI=1S/C24H19F3N6O3S/c1-13(34)29-23-31-19-12-28-22(32-21(19)37-23)33(16-8-9-16)17-6-3-5-15(11-17)30-20(35)14-4-2-7-18(10-14)36-24(25,26)27/h2-7,10-12,16H,8-9H2,1H3,(H,30,35)(H,29,31,34)
InChIKeyMNQQQOJYWRCLDQ-UHFFFAOYSA-N
MW528.52 g/mol
LogP5.50
Rot. Bonds7

About N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-cyclopropylamino]phenyl]-3-(trifluoromethoxy)benzamide

N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-cyclopropylamino]phenyl]-3-(trifluoromethoxy)benzamide (PubChem CID 59506939) has the molecular formula C24H19F3N6O3S and a molecular weight of 528.52 g/mol. Its IUPAC name is N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-cyclopropylamino]phenyl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-cyclopropylamino]phenyl]-3-(trifluoromethoxy)benzamide
PubChem CID59506939
Molecular FormulaC24H19F3N6O3S
Molecular Weight528.52 g/mol
Exact Mass528.12
IUPAC NameN-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-cyclopropylamino]phenyl]-3-(trifluoromethoxy)benzamide
SMILESCC(=O)Nc1nc2cnc(N(c3cccc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)C3CC3)nc2s1
InChIInChI=1S/C24H19F3N6O3S/c1-13(34)29-23-31-19-12-28-22(32-21(19)37-23)33(16-8-9-16)17-6-3-5-15(11-17)30-20(35)14-4-2-7-18(10-14)36-24(25,26)27/h2-7,10-12,16H,8-9H2,1H3,(H,30,35)(H,29,31,34)
InChIKeyMNQQQOJYWRCLDQ-UHFFFAOYSA-N
XLogP5.50
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-cyclopropylamino]phenyl]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-cyclopropylamino]phenyl]-3-(trifluoromethoxy)benzamide (CID 59506939) is N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-cyclopropylamino]phenyl]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-cyclopropylamino]phenyl]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-cyclopropylamino]phenyl]-3-(trifluoromethoxy)benzamide is CC(=O)Nc1nc2cnc(N(c3cccc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)C3CC3)nc2s1.
What is the InChIKey of N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-cyclopropylamino]phenyl]-3-(trifluoromethoxy)benzamide?
The InChIKey is MNQQQOJYWRCLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O3S/c1-13(34)29-23-31-19-12-28-22(32-21(19)37-23)33(16-8-9-16)17-6-3-5-15(11-17)30-20(35)14-4-2-7-18(10-14)36-24(25,26)27/h2-7,10-12,16H,8-9H2,1H3,(H,30,35)(H,29,31,34).
What are the key properties of N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-cyclopropylamino]phenyl]-3-(trifluoromethoxy)benzamide?
N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-cyclopropylamino]phenyl]-3-(trifluoromethoxy)benzamide has a molecular weight of 528.52 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-cyclopropylamino]phenyl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 59506939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).