N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide

C22H24N4O5S2 — CID 122681609

IUPACN-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3cccnc3)ccc2s1
InChIInChI=1S/C22H24N4O5S2/c1-31-9-10-33(29,30)20(21(28)24-13-19(27)25-16-5-6-16)22-26-17-11-14(4-7-18(17)32-22)15-3-2-8-23-12-15/h2-4,7-8,11-12,16,20H,5-6,9-10,13H2,1H3,(H,24,28)(H,25,27)
InChIKeyKEHVOIFYAANFCP-UHFFFAOYSA-N
MW488.59 g/mol
LogP1.86
Rot. Bonds10

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 122681609) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide
PubChem CID122681609
Molecular FormulaC22H24N4O5S2
Molecular Weight488.59 g/mol
Exact Mass488.12
IUPAC NameN-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide
SMILESCOCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3cccnc3)ccc2s1
InChIInChI=1S/C22H24N4O5S2/c1-31-9-10-33(29,30)20(21(28)24-13-19(27)25-16-5-6-16)22-26-17-11-14(4-7-18(17)32-22)15-3-2-8-23-12-15/h2-4,7-8,11-12,16,20H,5-6,9-10,13H2,1H3,(H,24,28)(H,25,27)
InChIKeyKEHVOIFYAANFCP-UHFFFAOYSA-N
XLogP1.86
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
CID 122681686
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide
CID 122681670
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-[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
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-methylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 122681961
3-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(3-hydroxypropylsulfonyl)-2-oxoethyl]-1,3-benzothiazol-5-yl]-N-(3-hydroxypropyl)benzamide
CID 138374724
N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(2-cyclopropylpyrimidin-5-yl)-5-fluoro-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 137375017
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-[6-fluoro-5-(2-pyrazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 122682345
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-fluoro-6-[4-(5-oxo-1,2,4-oxadiazolidin-3-yl)phenyl]-1,3-benzothiazol-2-yl]-2-(2-methoxyethylsulfonyl)acetamide
CID 138374701

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide (CID 122681609) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3cccnc3)ccc2s1.
What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is KEHVOIFYAANFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c1-31-9-10-33(29,30)20(21(28)24-13-19(27)25-16-5-6-16)22-26-17-11-14(4-7-18(17)32-22)15-3-2-8-23-12-15/h2-4,7-8,11-12,16,20H,5-6,9-10,13H2,1H3,(H,24,28)(H,25,27).
What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide?
N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 488.59 g/mol, XLogP of 1.86, 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-(2-methoxyethylsulfonyl)-2-(5-pyridin-3-yl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 122681609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).