N-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

C21H24FN5O3S2 — CID 67196540

IUPACN-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCOCC3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C21H24FN5O3S2/c1-2-12-32(28,29)27-15-5-3-4-14(17(15)22)18-19(16-6-9-24-21(23)25-16)31-20(26-18)13-7-10-30-11-8-13/h3-6,9,13,27H,2,7-8,10-12H2,1H3,(H2,23,24,25)
InChIKeyQRTPPNRMEPJTFJ-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.03
Rot. Bonds7

About N-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide

N-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 67196540) has the molecular formula C21H24FN5O3S2 and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID67196540
Molecular FormulaC21H24FN5O3S2
Molecular Weight477.59 g/mol
Exact Mass477.13
IUPAC NameN-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1cccc(-c2nc(C3CCOCC3)sc2-c2ccnc(N)n2)c1F
InChIInChI=1S/C21H24FN5O3S2/c1-2-12-32(28,29)27-15-5-3-4-14(17(15)22)18-19(16-6-9-24-21(23)25-16)31-20(26-18)13-7-10-30-11-8-13/h3-6,9,13,27H,2,7-8,10-12H2,1H3,(H2,23,24,25)
InChIKeyQRTPPNRMEPJTFJ-UHFFFAOYSA-N
XLogP4.03
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide (CID 67196540) is N-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCOCC3)sc2-c2ccnc(N)n2)c1F.
What is the InChIKey of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is QRTPPNRMEPJTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S2/c1-2-12-32(28,29)27-15-5-3-4-14(17(15)22)18-19(16-6-9-24-21(23)25-16)31-20(26-18)13-7-10-30-11-8-13/h3-6,9,13,27H,2,7-8,10-12H2,1H3,(H2,23,24,25).
What are the key properties of N-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide?
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 477.59 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 67196540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).