3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide

C18H19N3OS — CID 17459361

IUPAC3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide
SMILESCN(C)c1ccc(NC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H19N3OS/c1-21(2)14-9-7-13(8-10-14)19-17(22)11-12-18-20-15-5-3-4-6-16(15)23-18/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyIERUDOVBXPZDQG-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.93
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide (PubChem CID 17459361) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide
PubChem CID17459361
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide
SMILESCN(C)c1ccc(NC(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H19N3OS/c1-21(2)14-9-7-13(8-10-14)19-17(22)11-12-18-20-15-5-3-4-6-16(15)23-18/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyIERUDOVBXPZDQG-UHFFFAOYSA-N
XLogP3.93
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 24641041
3-(1,3-benzothiazol-2-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 110902223
3-(1,3-benzothiazol-2-yl)-N-[4-(4-methylphenoxy)phenyl]propanamide
CID 7980639
4-[4-(1,3-benzothiazol-2-yl)butanoylamino]-N,N-dimethylbenzamide
CID 34544923
5-(1,3-benzothiazol-2-yl)-N-[6-(dimethylamino)-3-pyridinyl]pentanamide
CID 30295154
methyl 2-[[2-[4-[3-(1,3-benzothiazol-2-yl)propanoylamino]phenyl]acetyl]amino]acetate
CID 55781761
N-(4-amino-3,5-dichlorophenyl)-3-(1,3-benzothiazol-2-yl)propanamide
CID 27161149
3-(1,3-benzothiazol-2-yl)-N-(6-methyl-2-pyridinyl)propanamide
CID 18107216
3-[4-[4-(1,3-benzothiazol-2-yl)butanoylamino]phenyl]propanoic acid
CID 119252157
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 86577376
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 41464203
3-(1,3-benzothiazol-2-yl)-N-(2,3-dimethylphenyl)propanamide
CID 7964922

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide (CID 17459361) is 3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide is CN(C)c1ccc(NC(=O)CCc2nc3ccccc3s2)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide?
The InChIKey is IERUDOVBXPZDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-21(2)14-9-7-13(8-10-14)19-17(22)11-12-18-20-15-5-3-4-6-16(15)23-18/h3-10H,11-12H2,1-2H3,(H,19,22).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide has a molecular weight of 325.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[4-(dimethylamino)phenyl]propanamide is sourced from PubChem (CID 17459361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).