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

C26H33N3O5S — CID 132679816

IUPAC2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C26H33N3O5S/c1-4-16-27-25(31)22(5-2)28(18-20-12-7-6-11-19(20)3)24(30)15-10-17-29-26(32)21-13-8-9-14-23(21)35(29,33)34/h6-9,11-14,22H,4-5,10,15-18H2,1-3H3,(H,27,31)
InChIKeyLMNOSLIAUYGNME-UHFFFAOYSA-N
MW499.63 g/mol
LogP3.25
Rot. Bonds11

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

2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide (PubChem CID 132679816) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
PubChem CID132679816
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C26H33N3O5S/c1-4-16-27-25(31)22(5-2)28(18-20-12-7-6-11-19(20)3)24(30)15-10-17-29-26(32)21-13-8-9-14-23(21)35(29,33)34/h6-9,11-14,22H,4-5,10,15-18H2,1-3H3,(H,27,31)
InChIKeyLMNOSLIAUYGNME-UHFFFAOYSA-N
XLogP3.25
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
CID 132947047
(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
2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide
CID 132680824
(2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 100590534
N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide
CID 132729187
2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylpropanamide
CID 132675602
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
2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide
CID 132686298
2-[(4-methoxyphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-methylbutanamide
CID 132677818
N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
CID 132986004
(2S)-2-[(2-chlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-cyclohexylbutanamide
CID 100554706

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide (CID 132679816) is 2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccccc1C)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide?
The InChIKey is LMNOSLIAUYGNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-4-16-27-25(31)22(5-2)28(18-20-12-7-6-11-19(20)3)24(30)15-10-17-29-26(32)21-13-8-9-14-23(21)35(29,33)34/h6-9,11-14,22H,4-5,10,15-18H2,1-3H3,(H,27,31).
What are the key properties of 2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide?
2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide has a molecular weight of 499.63 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132679816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).