2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide

C21H24N4O2S — CID 55434305

IUPAC2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide
SMILESCC(Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C21H24N4O2S/c1-13(18(26)24-20(27)25-21(2,3)4)22-15-9-7-8-14(12-15)19-23-16-10-5-6-11-17(16)28-19/h5-13,22H,1-4H3,(H2,24,25,26,27)
InChIKeyUMAFQRUIXJVZID-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.39
Rot. Bonds4

About 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide

2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide (PubChem CID 55434305) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide
PubChem CID55434305
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide
SMILESCC(Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C21H24N4O2S/c1-13(18(26)24-20(27)25-21(2,3)4)22-15-9-7-8-14(12-15)19-23-16-10-5-6-11-17(16)28-19/h5-13,22H,1-4H3,(H2,24,25,26,27)
InChIKeyUMAFQRUIXJVZID-UHFFFAOYSA-N
XLogP4.39
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[3-(1,3-benzothiazol-2-yl)anilino]propanamide
CID 55361626
(2R)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1107338
1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea
CID 121082236
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 55434276
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
3-(1,3-benzothiazol-2-yl)-N-[(2-fluorophenyl)methyl]aniline
CID 110826435
N-(tert-butylcarbamoyl)-2-(3,4-dimethylanilino)propanamide
CID 51242354
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
CID 41147462
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 2902322
3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168597036
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 16849367

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide (CID 55434305) is 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide is CC(Nc1cccc(-c2nc3ccccc3s2)c1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide?
The InChIKey is UMAFQRUIXJVZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-13(18(26)24-20(27)25-21(2,3)4)22-15-9-7-8-14(12-15)19-23-16-10-5-6-11-17(16)28-19/h5-13,22H,1-4H3,(H2,24,25,26,27).
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide?
2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide has a molecular weight of 396.52 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)anilino]-N-(tert-butylcarbamoyl)propanamide is sourced from PubChem (CID 55434305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).