2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide

C24H21N5O4S2 — CID 122682366

IUPAC2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CNC(=O)C(c1nc2ccc(-c3cncnc3)cc2s1)S(=O)(=O)c1ccccc1)NC1CC1
InChIInChI=1S/C24H21N5O4S2/c30-21(28-17-7-8-17)13-27-23(31)22(35(32,33)18-4-2-1-3-5-18)24-29-19-9-6-15(10-20(19)34-24)16-11-25-14-26-12-16/h1-6,9-12,14,17,22H,7-8,13H2,(H,27,31)(H,28,30)
InChIKeyFCCZQVAFKJSXDN-UHFFFAOYSA-N
MW507.60 g/mol
LogP2.66
Rot. Bonds8

About 2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide

2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 122682366) has the molecular formula C24H21N5O4S2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide
PubChem CID122682366
Molecular FormulaC24H21N5O4S2
Molecular Weight507.60 g/mol
Exact Mass507.10
IUPAC Name2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CNC(=O)C(c1nc2ccc(-c3cncnc3)cc2s1)S(=O)(=O)c1ccccc1)NC1CC1
InChIInChI=1S/C24H21N5O4S2/c30-21(28-17-7-8-17)13-27-23(31)22(35(32,33)18-4-2-1-3-5-18)24-29-19-9-6-15(10-20(19)34-24)16-11-25-14-26-12-16/h1-6,9-12,14,17,22H,7-8,13H2,(H,27,31)(H,28,30)
InChIKeyFCCZQVAFKJSXDN-UHFFFAOYSA-N
XLogP2.66
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]acetamide
CID 122682111
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(4-fluorophenyl)sulfonyl-2-[6-(2-oxo-1,3-dihydroindol-6-yl)-1,3-benzothiazol-2-yl]acetamide
CID 122682115
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
CID 118226926
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-fluoro-5-phenyl-1,3-benzothiazol-2-yl)-2-methylsulfonylacetamide
CID 137374958
N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide
CID 118226909
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide
CID 122681609
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 122681878
4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 138374764
4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 138374766
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(hydroxymethyl)-4-(5-hydroxypentanoyl)phenyl]-1,3-benzothiazol-2-yl]-2-(3-hydroxypropylsulfonyl)acetamide
CID 160770613
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
CID 137394737
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide
CID 137375068

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide (CID 122682366) is 2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide is O=C(CNC(=O)C(c1nc2ccc(-c3cncnc3)cc2s1)S(=O)(=O)c1ccccc1)NC1CC1.
What is the InChIKey of 2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is FCCZQVAFKJSXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4S2/c30-21(28-17-7-8-17)13-27-23(31)22(35(32,33)18-4-2-1-3-5-18)24-29-19-9-6-15(10-20(19)34-24)16-11-25-14-26-12-16/h1-6,9-12,14,17,22H,7-8,13H2,(H,27,31)(H,28,30).
What are the key properties of 2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide?
2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 507.60 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-pyrimidin-5-yl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 122682366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).