3-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-N,N-dimethylbenzamide

C24H23N5O3S — CID 138632650

IUPAC3-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc3nc(C(C#N)C(=O)NCC(=O)NC4CC4)sc3c2)c1
InChIInChI=1S/C24H23N5O3S/c1-29(2)24(32)16-5-3-4-14(10-16)15-6-9-19-20(11-15)33-23(28-19)18(12-25)22(31)26-13-21(30)27-17-7-8-17/h3-6,9-11,17-18H,7-8,13H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyZOVKZXYGCYCJCC-UHFFFAOYSA-N
MW461.55 g/mol
LogP2.67
Rot. Bonds7

About 3-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-N,N-dimethylbenzamide

3-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-N,N-dimethylbenzamide (PubChem CID 138632650) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 3-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-N,N-dimethylbenzamide
PubChem CID138632650
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name3-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2ccc3nc(C(C#N)C(=O)NCC(=O)NC4CC4)sc3c2)c1
InChIInChI=1S/C24H23N5O3S/c1-29(2)24(32)16-5-3-4-14(10-16)15-6-9-19-20(11-15)33-23(28-19)18(12-25)22(31)26-13-21(30)27-17-7-8-17/h3-6,9-11,17-18H,7-8,13H2,1-2H3,(H,26,31)(H,27,30)
InChIKeyZOVKZXYGCYCJCC-UHFFFAOYSA-N
XLogP2.67
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-N,N-dimethylbenzamide (CID 138632650) is 3-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2ccc3nc(C(C#N)C(=O)NCC(=O)NC4CC4)sc3c2)c1.
What is the InChIKey of 3-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-N,N-dimethylbenzamide?
The InChIKey is ZOVKZXYGCYCJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-29(2)24(32)16-5-3-4-14(10-16)15-6-9-19-20(11-15)33-23(28-19)18(12-25)22(31)26-13-21(30)27-17-7-8-17/h3-6,9-11,17-18H,7-8,13H2,1-2H3,(H,26,31)(H,27,30).
What are the key properties of 3-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-N,N-dimethylbenzamide?
3-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-N,N-dimethylbenzamide has a molecular weight of 461.55 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 138632650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).