N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C21H19FN6O2S2 — CID 17447696

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C21H19FN6O2S2/c22-14-6-7-16-17(12-14)32-19(23-16)24-18(29)13-31-21-26-25-20(27-8-10-30-11-9-27)28(21)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,23,24,29)
InChIKeyCMFPGCDOBYBXNP-UHFFFAOYSA-N
MW470.56 g/mol
LogP3.58
Rot. Bonds6

About N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 17447696) has the molecular formula C21H19FN6O2S2 and a molecular weight of 470.56 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID17447696
Molecular FormulaC21H19FN6O2S2
Molecular Weight470.56 g/mol
Exact Mass470.10
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C21H19FN6O2S2/c22-14-6-7-16-17(12-14)32-19(23-16)24-18(29)13-31-21-26-25-20(27-8-10-30-11-9-27)28(21)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,23,24,29)
InChIKeyCMFPGCDOBYBXNP-UHFFFAOYSA-N
XLogP3.58
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 17447696) is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is O=C(CSc1nnc(N2CCOCC2)n1-c1ccccc1)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is CMFPGCDOBYBXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2S2/c22-14-6-7-16-17(12-14)32-19(23-16)24-18(29)13-31-21-26-25-20(27-8-10-30-11-9-27)28(21)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,23,24,29).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 470.56 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5-morpholin-4-yl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17447696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).