N-[6-[2-[(2-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide

C20H16FN5O3S2 — CID 51353711

IUPACN-[6-[2-[(2-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(N(C)S(=O)(=O)c4ccccc4F)n3)cc2s1
InChIInChI=1S/C20H16FN5O3S2/c1-12(27)23-20-25-16-8-7-13(11-17(16)30-20)15-9-10-22-19(24-15)26(2)31(28,29)18-6-4-3-5-14(18)21/h3-11H,1-2H3,(H,23,25,27)
InChIKeyPOTXEIKHPXLNLL-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.68
Rot. Bonds5

About N-[6-[2-[(2-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide

N-[6-[2-[(2-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (PubChem CID 51353711) has the molecular formula C20H16FN5O3S2 and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[6-[2-[(2-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-[(2-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
PubChem CID51353711
Molecular FormulaC20H16FN5O3S2
Molecular Weight457.51 g/mol
Exact Mass457.07
IUPAC NameN-[6-[2-[(2-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2ccc(-c3ccnc(N(C)S(=O)(=O)c4ccccc4F)n3)cc2s1
InChIInChI=1S/C20H16FN5O3S2/c1-12(27)23-20-25-16-8-7-13(11-17(16)30-20)15-9-10-22-19(24-15)26(2)31(28,29)18-6-4-3-5-14(18)21/h3-11H,1-2H3,(H,23,25,27)
InChIKeyPOTXEIKHPXLNLL-UHFFFAOYSA-N
XLogP3.68
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[(2-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[6-[2-[(2-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide (CID 51353711) is N-[6-[2-[(2-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-[(2-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[6-[2-[(2-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2ccc(-c3ccnc(N(C)S(=O)(=O)c4ccccc4F)n3)cc2s1.
What is the InChIKey of N-[6-[2-[(2-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is POTXEIKHPXLNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5O3S2/c1-12(27)23-20-25-16-8-7-13(11-17(16)30-20)15-9-10-22-19(24-15)26(2)31(28,29)18-6-4-3-5-14(18)21/h3-11H,1-2H3,(H,23,25,27).
What are the key properties of N-[6-[2-[(2-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide?
N-[6-[2-[(2-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 457.51 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[(2-fluorophenyl)sulfonyl-methylamino]pyrimidin-4-yl]-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 51353711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).