N-[5-[4-[1-(7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide

C17H21FN6O3S — CID 156524471

IUPACN-[5-[4-[1-(7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(N2CCN(C(C)c3nc4c(cc3F)OCCO4)CC2)s1
InChIInChI=1S/C17H21FN6O3S/c1-10(14-12(18)9-13-15(20-14)27-8-7-26-13)23-3-5-24(6-4-23)17-22-21-16(28-17)19-11(2)25/h9-10H,3-8H2,1-2H3,(H,19,21,25)
InChIKeyXCGWOQMMKNILIZ-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.68
Rot. Bonds4

About N-[5-[4-[1-(7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[4-[1-(7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 156524471) has the molecular formula C17H21FN6O3S and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[5-[4-[1-(7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[1-(7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID156524471
Molecular FormulaC17H21FN6O3S
Molecular Weight408.46 g/mol
Exact Mass408.14
IUPAC NameN-[5-[4-[1-(7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(N2CCN(C(C)c3nc4c(cc3F)OCCO4)CC2)s1
InChIInChI=1S/C17H21FN6O3S/c1-10(14-12(18)9-13-15(20-14)27-8-7-26-13)23-3-5-24(6-4-23)17-22-21-16(28-17)19-11(2)25/h9-10H,3-8H2,1-2H3,(H,19,21,25)
InChIKeyXCGWOQMMKNILIZ-UHFFFAOYSA-N
XLogP1.68
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[4-[1-(7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[1-(7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[4-[1-(7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide (CID 156524471) is N-[5-[4-[1-(7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[4-[1-(7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[4-[1-(7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(N2CCN(C(C)c3nc4c(cc3F)OCCO4)CC2)s1.
What is the InChIKey of N-[5-[4-[1-(7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is XCGWOQMMKNILIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O3S/c1-10(14-12(18)9-13-15(20-14)27-8-7-26-13)23-3-5-24(6-4-23)17-22-21-16(28-17)19-11(2)25/h9-10H,3-8H2,1-2H3,(H,19,21,25).
What are the key properties of N-[5-[4-[1-(7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[4-[1-(7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 408.46 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[1-(7-fluoro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 156524471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).