N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide

C26H26FN5O6S2 — CID 122681673

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(-c4nnc(C)o4)cc3)cc2s1
InChIInChI=1S/C26H26FN5O6S2/c1-14-31-32-25(38-14)16-5-3-15(4-6-16)18-11-21-20(12-19(18)27)30-26(39-21)23(40(35,36)10-9-37-2)24(34)28-13-22(33)29-17-7-8-17/h3-6,11-12,17,23H,7-10,13H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyNJKDOEYASGLJGJ-UHFFFAOYSA-N
MW587.66 g/mol
LogP2.96
Rot. Bonds11

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide (PubChem CID 122681673) has the molecular formula C26H26FN5O6S2 and a molecular weight of 587.66 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
PubChem CID122681673
Molecular FormulaC26H26FN5O6S2
Molecular Weight587.66 g/mol
Exact Mass587.13
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(-c4nnc(C)o4)cc3)cc2s1
InChIInChI=1S/C26H26FN5O6S2/c1-14-31-32-25(38-14)16-5-3-15(4-6-16)18-11-21-20(12-19(18)27)30-26(39-21)23(40(35,36)10-9-37-2)24(34)28-13-22(33)29-17-7-8-17/h3-6,11-12,17,23H,7-10,13H2,1-2H3,(H,28,34)(H,29,33)
InChIKeyNJKDOEYASGLJGJ-UHFFFAOYSA-N
XLogP2.96
TPSA153.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.66
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide (CID 122681673) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(-c4nnc(C)o4)cc3)cc2s1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?
The InChIKey is NJKDOEYASGLJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O6S2/c1-14-31-32-25(38-14)16-5-3-15(4-6-16)18-11-21-20(12-19(18)27)30-26(39-21)23(40(35,36)10-9-37-2)24(34)28-13-22(33)29-17-7-8-17/h3-6,11-12,17,23H,7-10,13H2,1-2H3,(H,28,34)(H,29,33).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide has a molecular weight of 587.66 g/mol, XLogP of 2.96, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide is sourced from PubChem (CID 122681673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).