4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide

C24H22FN5O3S — CID 138632211

IUPAC4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc3nc(C(C#N)C(=O)NCC(=O)NC4CC4)sc3c2)cc1F
InChIInChI=1S/C24H22FN5O3S/c1-30(2)24(33)16-7-3-13(9-18(16)25)14-4-8-19-20(10-14)34-23(29-19)17(11-26)22(32)27-12-21(31)28-15-5-6-15/h3-4,7-10,15,17H,5-6,12H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyBWDWWEPOLBQNID-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.81
Rot. Bonds7

About 4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide

4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide (PubChem CID 138632211) has the molecular formula C24H22FN5O3S and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide
PubChem CID138632211
Molecular FormulaC24H22FN5O3S
Molecular Weight479.54 g/mol
Exact Mass479.14
IUPAC Name4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(-c2ccc3nc(C(C#N)C(=O)NCC(=O)NC4CC4)sc3c2)cc1F
InChIInChI=1S/C24H22FN5O3S/c1-30(2)24(33)16-7-3-13(9-18(16)25)14-4-8-19-20(10-14)34-23(29-19)17(11-26)22(32)27-12-21(31)28-15-5-6-15/h3-4,7-10,15,17H,5-6,12H2,1-2H3,(H,27,32)(H,28,31)
InChIKeyBWDWWEPOLBQNID-UHFFFAOYSA-N
XLogP2.81
TPSA115.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide with MolForge

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Related Compounds

2-(5-carbamimidamido-2-{[(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}pentanoyl)-1,3-benzothiazole-6-carboxamide
CID 23646612
2-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-5-aminopentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-piperidin-4-yl-1,3-benzothiazole-6-carboxamide
CID 155566456
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-N-methylbenzamide
CID 8085236
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-fluoro-N-methylbenzamide
CID 16316743
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-difluoro-N-methylbenzamide
CID 16320216
3-(1,3-dioxoisoindol-2-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]propanamide
CID 1115921
N-[2-(Aminomethyl)-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
CID 11209975
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-benzothiazole-2-carboxamide
CID 25141702
N-[(1S)-2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]-6-[[2-(4-tert-butylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide
CID 25143560
6-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-1,3-benzothiazole-2-carboxamide
CID 25143561
N-[(1S)-2-[(4-fluorophenyl)methyl-methylamino]-2-oxo-1-phenylethyl]-6-[[2-(4-propan-2-ylphenyl)benzoyl]amino]-1,3-benzothiazole-2-carboxamide
CID 42636936
2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 132227197

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide (CID 138632211) is 4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(-c2ccc3nc(C(C#N)C(=O)NCC(=O)NC4CC4)sc3c2)cc1F.
What is the InChIKey of 4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide?
The InChIKey is BWDWWEPOLBQNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3S/c1-30(2)24(33)16-7-3-13(9-18(16)25)14-4-8-19-20(10-14)34-23(29-19)17(11-26)22(32)27-12-21(31)28-15-5-6-15/h3-4,7-10,15,17H,5-6,12H2,1-2H3,(H,27,32)(H,28,31).
What are the key properties of 4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide?
4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide has a molecular weight of 479.54 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-cyano-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzothiazol-6-yl]-2-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 138632211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).