2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide

C23H27N3O5S — CID 132675602

IUPAC2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H27N3O5S/c1-4-13-24-22(28)17(3)25(14-18-10-6-5-9-16(18)2)21(27)15-26-23(29)19-11-7-8-12-20(19)32(26,30)31/h5-12,17H,4,13-15H2,1-3H3,(H,24,28)
InChIKeyIWGJJXMPHLOWKR-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.08
Rot. Bonds8

About 2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide

2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide (PubChem CID 132675602) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide
PubChem CID132675602
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H27N3O5S/c1-4-13-24-22(28)17(3)25(14-18-10-6-5-9-16(18)2)21(27)15-26-23(29)19-11-7-8-12-20(19)32(26,30)31/h5-12,17H,4,13-15H2,1-3H3,(H,24,28)
InChIKeyIWGJJXMPHLOWKR-UHFFFAOYSA-N
XLogP2.08
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide
CID 100506843
(2R)-2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-butylpropanamide
CID 100576076
2-[benzyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132718927
2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
CID 132679816
N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
CID 132986004
(2S)-N-cyclohexyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
CID 100532538
N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
CID 132947047
(2S)-N-methyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100670399
2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132945116
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 100554220
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 132945117
4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(2-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132681053

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide (CID 132675602) is 2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccccc1C)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide?
The InChIKey is IWGJJXMPHLOWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-4-13-24-22(28)17(3)25(14-18-10-6-5-9-16(18)2)21(27)15-26-23(29)19-11-7-8-12-20(19)32(26,30)31/h5-12,17H,4,13-15H2,1-3H3,(H,24,28).
What are the key properties of 2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide?
2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide has a molecular weight of 457.55 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132675602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).