N-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C20H18F2N4OS2 — CID 152845077

IUPACN-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnsc1N1CC2CCC(C2)C1)c1csc(-c2c(F)cccc2F)n1
InChIInChI=1S/C20H18F2N4OS2/c21-13-2-1-3-14(22)17(13)19-25-16(10-28-19)18(27)24-15-7-23-29-20(15)26-8-11-4-5-12(6-11)9-26/h1-3,7,10-12H,4-6,8-9H2,(H,24,27)
InChIKeyTTWUTQMXPDLLOY-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.03
Rot. Bonds4

About N-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

N-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 152845077) has the molecular formula C20H18F2N4OS2 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID152845077
Molecular FormulaC20H18F2N4OS2
Molecular Weight432.52 g/mol
Exact Mass432.09
IUPAC NameN-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1cnsc1N1CC2CCC(C2)C1)c1csc(-c2c(F)cccc2F)n1
InChIInChI=1S/C20H18F2N4OS2/c21-13-2-1-3-14(22)17(13)19-25-16(10-28-19)18(27)24-15-7-23-29-20(15)26-8-11-4-5-12(6-11)9-26/h1-3,7,10-12H,4-6,8-9H2,(H,24,27)
InChIKeyTTWUTQMXPDLLOY-UHFFFAOYSA-N
XLogP5.03
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 152845077) is N-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1cnsc1N1CC2CCC(C2)C1)c1csc(-c2c(F)cccc2F)n1.
What is the InChIKey of N-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is TTWUTQMXPDLLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4OS2/c21-13-2-1-3-14(22)17(13)19-25-16(10-28-19)18(27)24-15-7-23-29-20(15)26-8-11-4-5-12(6-11)9-26/h1-3,7,10-12H,4-6,8-9H2,(H,24,27).
What are the key properties of N-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-azabicyclo[3.2.1]octan-3-yl)-1,2-thiazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 152845077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).