N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide

C26H25N3O2S — CID 24593276

IUPACN-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide
SMILESCc1cc(C)cc(N(C(=O)CCNC(=O)Cc2ccccc2)c2nc3ccccc3s2)c1
InChIInChI=1S/C26H25N3O2S/c1-18-14-19(2)16-21(15-18)29(26-28-22-10-6-7-11-23(22)32-26)25(31)12-13-27-24(30)17-20-8-4-3-5-9-20/h3-11,14-16H,12-13,17H2,1-2H3,(H,27,30)
InChIKeyUKHXDAWJJWZPSN-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.33
Rot. Bonds7

About N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide

N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide (PubChem CID 24593276) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide
PubChem CID24593276
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide
SMILESCc1cc(C)cc(N(C(=O)CCNC(=O)Cc2ccccc2)c2nc3ccccc3s2)c1
InChIInChI=1S/C26H25N3O2S/c1-18-14-19(2)16-21(15-18)29(26-28-22-10-6-7-11-23(22)32-26)25(31)12-13-27-24(30)17-20-8-4-3-5-9-20/h3-11,14-16H,12-13,17H2,1-2H3,(H,27,30)
InChIKeyUKHXDAWJJWZPSN-UHFFFAOYSA-N
XLogP5.33
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 24505875
N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethylanilino]-3-oxopropyl]-2,4-difluorobenzamide
CID 24657044
N-(1,3-benzothiazol-2-yl)-3-[(2-phenylacetyl)amino]propanamide
CID 18134779
N-[3-[N-(1,3-benzothiazol-2-yl)-4-ethoxyanilino]-3-oxopropyl]naphthalene-2-carboxamide
CID 112816133
N-(4-acetylphenyl)-N-(1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 8696722
N-(1,3-benzothiazol-2-yl)-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 2354057
N-[3-[1,3-benzothiazol-2-yl(methyl)amino]-3-oxopropyl]furan-2-carboxamide
CID 34252979
2-[1,3-benzothiazol-2-yl-(2-phenylacetyl)amino]ethyl-dimethylazanium
CID 7294716
N-(1,3-benzothiazol-2-yl)-2-(4-phenylphenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 2461820
N-[5-[1,3-benzothiazol-2-yl-(3,5-dimethylphenyl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 2523368
N-(1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 36666425
N-(1,3-benzothiazol-2-yl)-N-benzyl-2,4-dimethylbenzamide
CID 41109544

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide (CID 24593276) is N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide is Cc1cc(C)cc(N(C(=O)CCNC(=O)Cc2ccccc2)c2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide?
The InChIKey is UKHXDAWJJWZPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-18-14-19(2)16-21(15-18)29(26-28-22-10-6-7-11-23(22)32-26)25(31)12-13-27-24(30)17-20-8-4-3-5-9-20/h3-11,14-16H,12-13,17H2,1-2H3,(H,27,30).
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide?
N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide has a molecular weight of 443.57 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)-3-[(2-phenylacetyl)amino]propanamide is sourced from PubChem (CID 24593276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).