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

C20H18F2N4O4S2 — CID 122681942

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3cccnc3F)c(F)cc2s1
InChIInChI=1S/C20H18F2N4O4S2/c1-32(29,30)17(19(28)24-9-16(27)25-10-4-5-10)20-26-14-7-12(13(21)8-15(14)31-20)11-3-2-6-23-18(11)22/h2-3,6-8,10,17H,4-5,9H2,1H3,(H,24,28)(H,25,27)
InChIKeyHNDHXEICPAJOHV-UHFFFAOYSA-N
MW480.52 g/mol
LogP2.12
Rot. Bonds7

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (PubChem CID 122681942) has the molecular formula C20H18F2N4O4S2 and a molecular weight of 480.52 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
PubChem CID122681942
Molecular FormulaC20H18F2N4O4S2
Molecular Weight480.52 g/mol
Exact Mass480.07
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
SMILESCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3cccnc3F)c(F)cc2s1
InChIInChI=1S/C20H18F2N4O4S2/c1-32(29,30)17(19(28)24-9-16(27)25-10-4-5-10)20-26-14-7-12(13(21)8-15(14)31-20)11-3-2-6-23-18(11)22/h2-3,6-8,10,17H,4-5,9H2,1H3,(H,24,28)(H,25,27)
InChIKeyHNDHXEICPAJOHV-UHFFFAOYSA-N
XLogP2.12
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (CID 122681942) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3cccnc3F)c(F)cc2s1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
The InChIKey is HNDHXEICPAJOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O4S2/c1-32(29,30)17(19(28)24-9-16(27)25-10-4-5-10)20-26-14-7-12(13(21)8-15(14)31-20)11-3-2-6-23-18(11)22/h2-3,6-8,10,17H,4-5,9H2,1H3,(H,24,28)(H,25,27).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-fluoro-5-(2-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide has a molecular weight of 480.52 g/mol, XLogP of 2.12, 7 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-[6-fluoro-5-(2-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 122681942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).