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

C23H25FN4O5S2 — CID 122681519

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3cnc(F)cc3C)ccc2s1
InChIInChI=1S/C23H25FN4O5S2/c1-13-9-19(24)25-11-16(13)14-3-6-18-17(10-14)28-23(34-18)21(35(31,32)8-7-33-2)22(30)26-12-20(29)27-15-4-5-15/h3,6,9-11,15,21H,4-5,7-8,12H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyNWVNJSOAMSIITK-UHFFFAOYSA-N
MW520.61 g/mol
LogP2.30
Rot. Bonds10

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide (PubChem CID 122681519) has the molecular formula C23H25FN4O5S2 and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
PubChem CID122681519
Molecular FormulaC23H25FN4O5S2
Molecular Weight520.61 g/mol
Exact Mass520.13
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3cnc(F)cc3C)ccc2s1
InChIInChI=1S/C23H25FN4O5S2/c1-13-9-19(24)25-11-16(13)14-3-6-18-17(10-14)28-23(34-18)21(35(31,32)8-7-33-2)22(30)26-12-20(29)27-15-4-5-15/h3,6,9-11,15,21H,4-5,7-8,12H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyNWVNJSOAMSIITK-UHFFFAOYSA-N
XLogP2.30
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[5-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide (CID 122681519) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3cnc(F)cc3C)ccc2s1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?
The InChIKey is NWVNJSOAMSIITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O5S2/c1-13-9-19(24)25-11-16(13)14-3-6-18-17(10-14)28-23(34-18)21(35(31,32)8-7-33-2)22(30)26-12-20(29)27-15-4-5-15/h3,6,9-11,15,21H,4-5,7-8,12H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide has a molecular weight of 520.61 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide is sourced from PubChem (CID 122681519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).