N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide

C26H27FN4O5S2 — CID 122682383

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(N4CCCCC4=O)cc3)cc2s1
InChIInChI=1S/C26H27FN4O5S2/c1-38(35,36)24(25(34)28-14-22(32)29-16-7-8-16)26-30-20-13-19(27)18(12-21(20)37-26)15-5-9-17(10-6-15)31-11-3-2-4-23(31)33/h5-6,9-10,12-13,16,24H,2-4,7-8,11,14H2,1H3,(H,28,34)(H,29,32)
InChIKeyFLUCVPGNQHOSNW-UHFFFAOYSA-N
MW558.66 g/mol
LogP3.10
Rot. Bonds8

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (PubChem CID 122682383) has the molecular formula C26H27FN4O5S2 and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
PubChem CID122682383
Molecular FormulaC26H27FN4O5S2
Molecular Weight558.66 g/mol
Exact Mass558.14
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(N4CCCCC4=O)cc3)cc2s1
InChIInChI=1S/C26H27FN4O5S2/c1-38(35,36)24(25(34)28-14-22(32)29-16-7-8-16)26-30-20-13-19(27)18(12-21(20)37-26)15-5-9-17(10-6-15)31-11-3-2-4-23(31)33/h5-6,9-10,12-13,16,24H,2-4,7-8,11,14H2,1H3,(H,28,34)(H,29,32)
InChIKeyFLUCVPGNQHOSNW-UHFFFAOYSA-N
XLogP3.10
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (CID 122682383) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(N4CCCCC4=O)cc3)cc2s1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The InChIKey is FLUCVPGNQHOSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O5S2/c1-38(35,36)24(25(34)28-14-22(32)29-16-7-8-16)26-30-20-13-19(27)18(12-21(20)37-26)15-5-9-17(10-6-15)31-11-3-2-4-23(31)33/h5-6,9-10,12-13,16,24H,2-4,7-8,11,14H2,1H3,(H,28,34)(H,29,32).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide has a molecular weight of 558.66 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-[4-(2-oxopiperidin-1-yl)phenyl]-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 122682383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).