N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide

C20H17FN2O3S2 — CID 16899820

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1csc(SCc2ccc(F)cc2)n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17FN2O3S2/c21-15-4-1-13(2-5-15)10-27-20-23-16(11-28-20)8-19(24)22-9-14-3-6-17-18(7-14)26-12-25-17/h1-7,11H,8-10,12H2,(H,22,24)
InChIKeyQFWCQMOCGKOICC-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.16
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 16899820) has the molecular formula C20H17FN2O3S2 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
PubChem CID16899820
Molecular FormulaC20H17FN2O3S2
Molecular Weight416.50 g/mol
Exact Mass416.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide
SMILESO=C(Cc1csc(SCc2ccc(F)cc2)n1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17FN2O3S2/c21-15-4-1-13(2-5-15)10-27-20-23-16(11-28-20)8-19(24)22-9-14-3-6-17-18(7-14)26-12-25-17/h1-7,11H,8-10,12H2,(H,22,24)
InChIKeyQFWCQMOCGKOICC-UHFFFAOYSA-N
XLogP4.16
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide (CID 16899820) is N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide is O=C(Cc1csc(SCc2ccc(F)cc2)n1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is QFWCQMOCGKOICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O3S2/c21-15-4-1-13(2-5-15)10-27-20-23-16(11-28-20)8-19(24)22-9-14-3-6-17-18(7-14)26-12-25-17/h1-7,11H,8-10,12H2,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 416.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 16899820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).