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

C24H29N3O5S — CID 132943376

IUPAC2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H29N3O5S/c1-4-13-25-23(29)20(5-2)26(15-18-10-8-9-17(3)14-18)22(28)16-27-24(30)19-11-6-7-12-21(19)33(27,31)32/h6-12,14,20H,4-5,13,15-16H2,1-3H3,(H,25,29)
InChIKeyVERWIDXQJGBLOL-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.47
Rot. Bonds9

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

2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylbutanamide (PubChem CID 132943376) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylbutanamide
PubChem CID132943376
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H29N3O5S/c1-4-13-25-23(29)20(5-2)26(15-18-10-8-9-17(3)14-18)22(28)16-27-24(30)19-11-6-7-12-21(19)33(27,31)32/h6-12,14,20H,4-5,13,15-16H2,1-3H3,(H,25,29)
InChIKeyVERWIDXQJGBLOL-UHFFFAOYSA-N
XLogP2.47
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
CID 100555646
(2S)-N-butyl-2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100595131
2-[(4-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132986173
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
CID 132736227
2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-ethylbutanamide
CID 132681885
(2R)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100583452
(2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
CID 100682166
2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide
CID 132686298
2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132635335
(2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100506145
(2R)-2-[(3-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100667961
(2R)-2-[(3-methylphenyl)methyl-[2-(2-oxobenzo[cd]indol-1-yl)acetyl]amino]-N-propylbutanamide
CID 100553598

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylbutanamide (CID 132943376) is 2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1cccc(C)c1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylbutanamide?
The InChIKey is VERWIDXQJGBLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-4-13-25-23(29)20(5-2)26(15-18-10-8-9-17(3)14-18)22(28)16-27-24(30)19-11-6-7-12-21(19)33(27,31)32/h6-12,14,20H,4-5,13,15-16H2,1-3H3,(H,25,29).
What are the key properties of 2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylbutanamide?
2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylbutanamide has a molecular weight of 471.58 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132943376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).