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

C24H29N3O5S — CID 132943382

IUPACN-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H29N3O5S/c1-4-25-23(29)18(3)26(16-19-10-7-9-17(2)15-19)22(28)13-8-14-27-24(30)20-11-5-6-12-21(20)33(27,31)32/h5-7,9-12,15,18H,4,8,13-14,16H2,1-3H3,(H,25,29)
InChIKeyGLSKDBLTRUDMKD-UHFFFAOYSA-N
MW471.58 g/mol
LogP2.47
Rot. Bonds9

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

N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (PubChem CID 132943382) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
PubChem CID132943382
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC NameN-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
SMILESCCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H29N3O5S/c1-4-25-23(29)18(3)26(16-19-10-7-9-17(2)15-19)22(28)13-8-14-27-24(30)20-11-5-6-12-21(20)33(27,31)32/h5-7,9-12,15,18H,4,8,13-14,16H2,1-3H3,(H,25,29)
InChIKeyGLSKDBLTRUDMKD-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

N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 132618270
N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 132626447
(2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
CID 100555646
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-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100717978
(2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide
CID 100571308
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
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-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132681054
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
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-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 132943503
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 N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
The IUPAC name of N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide (CID 132943382) is N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide.
What is the SMILES notation for N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
The canonical SMILES for N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is CCNC(=O)C(C)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
The InChIKey is GLSKDBLTRUDMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-4-25-23(29)18(3)26(16-19-10-7-9-17(2)15-19)22(28)13-8-14-27-24(30)20-11-5-6-12-21(20)33(27,31)32/h5-7,9-12,15,18H,4,8,13-14,16H2,1-3H3,(H,25,29).
What are the key properties of N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide?
N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide 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 N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 132943382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).