2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide

C24H29N3O6S — CID 132984833

IUPAC2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C24H29N3O6S/c1-16(2)13-25-23(29)17(3)26(14-18-9-11-19(33-4)12-10-18)22(28)15-27-24(30)20-7-5-6-8-21(20)34(27,31)32/h5-12,16-17H,13-15H2,1-4H3,(H,25,29)
InChIKeyHMMUMVUCHIRQOD-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.03
Rot. Bonds9

About 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide

2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132984833) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132984833
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C24H29N3O6S/c1-16(2)13-25-23(29)17(3)26(14-18-9-11-19(33-4)12-10-18)22(28)15-27-24(30)20-7-5-6-8-21(20)34(27,31)32/h5-12,16-17H,13-15H2,1-4H3,(H,25,29)
InChIKeyHMMUMVUCHIRQOD-UHFFFAOYSA-N
XLogP2.03
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100506145
2-[benzyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132718927
(2R)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100718442
2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132945116
(2S)-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716243
2-[(4-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132986173
N-(2-methylpropyl)-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]propanamide
CID 132722644
(2R)-2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-butylpropanamide
CID 100576076
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
(2S)-2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
CID 100680405
(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
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide
CID 100506843

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 132984833) is 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide is COc1ccc(CN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C(C)C(=O)NCC(C)C)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is HMMUMVUCHIRQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-16(2)13-25-23(29)17(3)26(14-18-9-11-19(33-4)12-10-18)22(28)15-27-24(30)20-7-5-6-8-21(20)34(27,31)32/h5-12,16-17H,13-15H2,1-4H3,(H,25,29).
What are the key properties of 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide?
2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 487.58 g/mol, XLogP of 2.03, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132984833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).