N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide

C19H18F3N5O4S2 — CID 24829788

IUPACN-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide
SMILESCOc1ncnc2sc(NC(=O)N3CCC(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)nc12
InChIInChI=1S/C19H18F3N5O4S2/c1-31-15-14-16(24-10-23-15)32-17(25-14)26-18(28)27-7-5-12(6-8-27)33(29,30)13-4-2-3-11(9-13)19(20,21)22/h2-4,9-10,12H,5-8H2,1H3,(H,25,26,28)
InChIKeyVDRBLJPANIWVPT-UHFFFAOYSA-N
MW501.51 g/mol
LogP3.58
Rot. Bonds4

About N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide

N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide (PubChem CID 24829788) has the molecular formula C19H18F3N5O4S2 and a molecular weight of 501.51 g/mol. Its IUPAC name is N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide
PubChem CID24829788
Molecular FormulaC19H18F3N5O4S2
Molecular Weight501.51 g/mol
Exact Mass501.08
IUPAC NameN-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide
SMILESCOc1ncnc2sc(NC(=O)N3CCC(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)nc12
InChIInChI=1S/C19H18F3N5O4S2/c1-31-15-14-16(24-10-23-15)32-17(25-14)26-18(28)27-7-5-12(6-8-27)33(29,30)13-4-2-3-11(9-13)19(20,21)22/h2-4,9-10,12H,5-8H2,1H3,(H,25,26,28)
InChIKeyVDRBLJPANIWVPT-UHFFFAOYSA-N
XLogP3.58
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide?
The IUPAC name of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide (CID 24829788) is N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide.
What is the SMILES notation for N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide?
The canonical SMILES for N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide is COc1ncnc2sc(NC(=O)N3CCC(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)nc12.
What is the InChIKey of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide?
The InChIKey is VDRBLJPANIWVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O4S2/c1-31-15-14-16(24-10-23-15)32-17(25-14)26-18(28)27-7-5-12(6-8-27)33(29,30)13-4-2-3-11(9-13)19(20,21)22/h2-4,9-10,12H,5-8H2,1H3,(H,25,26,28).
What are the key properties of N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide?
N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methoxy-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-1-carboxamide is sourced from PubChem (CID 24829788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).