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

C26H23FN4O4S2 — CID 122681565

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-phenyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(-c4ccccc4)nc3)cc2s1
InChIInChI=1S/C26H23FN4O4S2/c1-37(34,35)24(25(33)29-14-23(32)30-17-8-9-17)26-31-21-12-19(27)18(11-22(21)36-26)16-7-10-20(28-13-16)15-5-3-2-4-6-15/h2-7,10-13,17,24H,8-9,14H2,1H3,(H,29,33)(H,30,32)
InChIKeyMOSJTLWVPDGEGL-UHFFFAOYSA-N
MW538.63 g/mol
LogP3.64
Rot. Bonds8

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-phenyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (PubChem CID 122681565) has the molecular formula C26H23FN4O4S2 and a molecular weight of 538.63 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-phenyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-phenyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
PubChem CID122681565
Molecular FormulaC26H23FN4O4S2
Molecular Weight538.63 g/mol
Exact Mass538.11
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-phenyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(-c4ccccc4)nc3)cc2s1
InChIInChI=1S/C26H23FN4O4S2/c1-37(34,35)24(25(33)29-14-23(32)30-17-8-9-17)26-31-21-12-19(27)18(11-22(21)36-26)16-7-10-20(28-13-16)15-5-3-2-4-6-15/h2-7,10-13,17,24H,8-9,14H2,1H3,(H,29,33)(H,30,32)
InChIKeyMOSJTLWVPDGEGL-UHFFFAOYSA-N
XLogP3.64
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 53.64
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-(6-phenyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-phenyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (CID 122681565) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-phenyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-phenyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-phenyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(-c4ccccc4)nc3)cc2s1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-phenyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The InChIKey is MOSJTLWVPDGEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S2/c1-37(34,35)24(25(33)29-14-23(32)30-17-8-9-17)26-31-21-12-19(27)18(11-22(21)36-26)16-7-10-20(28-13-16)15-5-3-2-4-6-15/h2-7,10-13,17,24H,8-9,14H2,1H3,(H,29,33)(H,30,32).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-phenyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(6-phenyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide has a molecular weight of 538.63 g/mol, XLogP of 3.64, 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-(6-phenyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 122681565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).