N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

C23H27N3O6S — CID 132943503

IUPACN-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
SMILESCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H27N3O6S/c1-16(22(28)24-2)25(15-17-8-6-9-18(14-17)32-3)21(27)12-7-13-26-23(29)19-10-4-5-11-20(19)33(26,30)31/h4-6,8-11,14,16H,7,12-13,15H2,1-3H3,(H,24,28)
InChIKeyLODZVQWOXRZTAQ-UHFFFAOYSA-N
MW473.55 g/mol
LogP1.78
Rot. Bonds9

About N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide

N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (PubChem CID 132943503) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
PubChem CID132943503
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC NameN-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
SMILESCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H27N3O6S/c1-16(22(28)24-2)25(15-17-8-6-9-18(14-17)32-3)21(27)12-7-13-26-23(29)19-10-4-5-11-20(19)33(26,30)31/h4-6,8-11,14,16H,7,12-13,15H2,1-3H3,(H,24,28)
InChIKeyLODZVQWOXRZTAQ-UHFFFAOYSA-N
XLogP1.78
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100607375
2-[(3-methoxyphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-methylbutanamide
CID 132943500
N-[(4-methoxyphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100719861
N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100646044
N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 132943382
2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide
CID 132677818
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100571147
N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 132618270
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 100604427
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100717978
N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100522065
N-[(4-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100668399

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (CID 132943503) is N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is CNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
The InChIKey is LODZVQWOXRZTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-16(22(28)24-2)25(15-17-8-6-9-18(14-17)32-3)21(27)12-7-13-26-23(29)19-10-4-5-11-20(19)33(26,30)31/h4-6,8-11,14,16H,7,12-13,15H2,1-3H3,(H,24,28).
What are the key properties of N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide has a molecular weight of 473.55 g/mol, XLogP of 1.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 132943503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).