5-[6-(2-chloro-3-methylimidazol-4-yl)-1,3-benzothiazol-2-yl]-N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxopentanamide

C22H25ClN4O5S2 — CID 162042809

IUPAC5-[6-(2-chloro-3-methylimidazol-4-yl)-1,3-benzothiazol-2-yl]-N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxopentanamide
SMILESCOCCS(=O)(=O)C(C(=O)CCC(=O)NC1CC1)c1nc2ccc(-c3cnc(Cl)n3C)cc2s1
InChIInChI=1S/C22H25ClN4O5S2/c1-27-16(12-24-22(27)23)13-3-6-15-18(11-13)33-21(26-15)20(34(30,31)10-9-32-2)17(28)7-8-19(29)25-14-4-5-14/h3,6,11-12,14,20H,4-5,7-10H2,1-2H3,(H,25,29)
InChIKeyYXMQYBYVTJNHGZ-UHFFFAOYSA-N
MW525.05 g/mol
LogP3.08
Rot. Bonds11

About 5-[6-(2-chloro-3-methylimidazol-4-yl)-1,3-benzothiazol-2-yl]-N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxopentanamide

5-[6-(2-chloro-3-methylimidazol-4-yl)-1,3-benzothiazol-2-yl]-N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxopentanamide (PubChem CID 162042809) has the molecular formula C22H25ClN4O5S2 and a molecular weight of 525.05 g/mol. Its IUPAC name is 5-[6-(2-chloro-3-methylimidazol-4-yl)-1,3-benzothiazol-2-yl]-N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxopentanamide.

Molecular Properties

Compound Name5-[6-(2-chloro-3-methylimidazol-4-yl)-1,3-benzothiazol-2-yl]-N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxopentanamide
PubChem CID162042809
Molecular FormulaC22H25ClN4O5S2
Molecular Weight525.05 g/mol
Exact Mass524.10
IUPAC Name5-[6-(2-chloro-3-methylimidazol-4-yl)-1,3-benzothiazol-2-yl]-N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxopentanamide
SMILESCOCCS(=O)(=O)C(C(=O)CCC(=O)NC1CC1)c1nc2ccc(-c3cnc(Cl)n3C)cc2s1
InChIInChI=1S/C22H25ClN4O5S2/c1-27-16(12-24-22(27)23)13-3-6-15-18(11-13)33-21(26-15)20(34(30,31)10-9-32-2)17(28)7-8-19(29)25-14-4-5-14/h3,6,11-12,14,20H,4-5,7-10H2,1-2H3,(H,25,29)
InChIKeyYXMQYBYVTJNHGZ-UHFFFAOYSA-N
XLogP3.08
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.05
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxo-5-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]pentanamide
CID 159633165
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-fluoro-4-pyridinyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 122681878
N-cyclopropyl-4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-methylbenzamide
CID 118226909
2-[5-chloro-6-(2-methylpyrazol-3-yl)-1,3-benzothiazol-2-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)acetamide
CID 122681537
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 122681686
methyl N-[4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-3-methylphenyl]carbamate
CID 122681852
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-(4-fluorophenyl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 137374952
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 122681961
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-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide
CID 137375068
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 137375017
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide
CID 122681670

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-chloro-3-methylimidazol-4-yl)-1,3-benzothiazol-2-yl]-N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxopentanamide?
The IUPAC name of 5-[6-(2-chloro-3-methylimidazol-4-yl)-1,3-benzothiazol-2-yl]-N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxopentanamide (CID 162042809) is 5-[6-(2-chloro-3-methylimidazol-4-yl)-1,3-benzothiazol-2-yl]-N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxopentanamide.
What is the SMILES notation for 5-[6-(2-chloro-3-methylimidazol-4-yl)-1,3-benzothiazol-2-yl]-N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxopentanamide?
The canonical SMILES for 5-[6-(2-chloro-3-methylimidazol-4-yl)-1,3-benzothiazol-2-yl]-N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxopentanamide is COCCS(=O)(=O)C(C(=O)CCC(=O)NC1CC1)c1nc2ccc(-c3cnc(Cl)n3C)cc2s1.
What is the InChIKey of 5-[6-(2-chloro-3-methylimidazol-4-yl)-1,3-benzothiazol-2-yl]-N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxopentanamide?
The InChIKey is YXMQYBYVTJNHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O5S2/c1-27-16(12-24-22(27)23)13-3-6-15-18(11-13)33-21(26-15)20(34(30,31)10-9-32-2)17(28)7-8-19(29)25-14-4-5-14/h3,6,11-12,14,20H,4-5,7-10H2,1-2H3,(H,25,29).
What are the key properties of 5-[6-(2-chloro-3-methylimidazol-4-yl)-1,3-benzothiazol-2-yl]-N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxopentanamide?
5-[6-(2-chloro-3-methylimidazol-4-yl)-1,3-benzothiazol-2-yl]-N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxopentanamide has a molecular weight of 525.05 g/mol, XLogP of 3.08, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-chloro-3-methylimidazol-4-yl)-1,3-benzothiazol-2-yl]-N-cyclopropyl-5-(2-methoxyethylsulfonyl)-4-oxopentanamide is sourced from PubChem (CID 162042809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).