2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide

C24H29N3O6S — CID 132677818

IUPAC2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H29N3O6S/c1-4-20(23(29)25-2)26(16-17-11-13-18(33-3)14-12-17)22(28)10-7-15-27-24(30)19-8-5-6-9-21(19)34(27,31)32/h5-6,8-9,11-14,20H,4,7,10,15-16H2,1-3H3,(H,25,29)
InChIKeyBNZZZDQJCNPNFJ-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.17
Rot. Bonds10

About 2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide

2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide (PubChem CID 132677818) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide
PubChem CID132677818
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H29N3O6S/c1-4-20(23(29)25-2)26(16-17-11-13-18(33-3)14-12-17)22(28)10-7-15-27-24(30)19-8-5-6-9-21(19)34(27,31)32/h5-6,8-9,11-14,20H,4,7,10,15-16H2,1-3H3,(H,25,29)
InChIKeyBNZZZDQJCNPNFJ-UHFFFAOYSA-N
XLogP2.17
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide
CID 132729187
(2S)-2-[(4-methoxyphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 100506145
N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 132943503
2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132944614
2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
CID 132679816
N-butyl-2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132945545
(2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
CID 100555646
(2R)-2-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
CID 100602688
(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylbutanamide
CID 100733111
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide (CID 132677818) is 2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide?
The InChIKey is BNZZZDQJCNPNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-4-20(23(29)25-2)26(16-17-11-13-18(33-3)14-12-17)22(28)10-7-15-27-24(30)19-8-5-6-9-21(19)34(27,31)32/h5-6,8-9,11-14,20H,4,7,10,15-16H2,1-3H3,(H,25,29).
What are the key properties of 2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide?
2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide has a molecular weight of 487.58 g/mol, XLogP of 2.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132677818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).