2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]acetamide

C23H19N5O3S — CID 138609424

IUPAC2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]acetamide
SMILESN#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1
InChIInChI=1S/C23H19N5O3S/c24-9-17(22(31)26-11-20(29)27-15-3-4-15)23-28-18-6-2-13(8-19(18)32-23)12-1-5-16-14(7-12)10-25-21(16)30/h1-2,5-8,15,17H,3-4,10-11H2,(H,25,30)(H,26,31)(H,27,29)
InChIKeyPPOFQLCKXICRRP-UHFFFAOYSA-N
MW445.50 g/mol
LogP2.21
Rot. Bonds6

About 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]acetamide

2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 138609424) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]acetamide
PubChem CID138609424
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]acetamide
SMILESN#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1
InChIInChI=1S/C23H19N5O3S/c24-9-17(22(31)26-11-20(29)27-15-3-4-15)23-28-18-6-2-13(8-19(18)32-23)12-1-5-16-14(7-12)10-25-21(16)30/h1-2,5-8,15,17H,3-4,10-11H2,(H,25,30)(H,26,31)(H,27,29)
InChIKeyPPOFQLCKXICRRP-UHFFFAOYSA-N
XLogP2.21
TPSA123.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]acetamide (CID 138609424) is 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]acetamide is N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc4c(c3)CNC4=O)cc2s1.
What is the InChIKey of 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is PPOFQLCKXICRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c24-9-17(22(31)26-11-20(29)27-15-3-4-15)23-28-18-6-2-13(8-19(18)32-23)12-1-5-16-14(7-12)10-25-21(16)30/h1-2,5-8,15,17H,3-4,10-11H2,(H,25,30)(H,26,31)(H,27,29).
What are the key properties of 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]acetamide?
2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 445.50 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(1-oxo-2,3-dihydroisoindol-5-yl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 138609424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).