4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide

C18H18N2O2S — CID 163940335

IUPAC4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide
SMILESCN(C(=O)CCCOc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C18H18N2O2S/c1-20(14-8-3-2-4-9-14)17(21)12-7-13-22-18-19-15-10-5-6-11-16(15)23-18/h2-6,8-11H,7,12-13H2,1H3
InChIKeyRQLIQCSMGZYGQQ-UHFFFAOYSA-N
MW326.42 g/mol
LogP4.12
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide

4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide (PubChem CID 163940335) has the molecular formula C18H18N2O2S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide
PubChem CID163940335
Molecular FormulaC18H18N2O2S
Molecular Weight326.42 g/mol
Exact Mass326.11
IUPAC Name4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide
SMILESCN(C(=O)CCCOc1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C18H18N2O2S/c1-20(14-8-3-2-4-9-14)17(21)12-7-13-22-18-19-15-10-5-6-11-16(15)23-18/h2-6,8-11H,7,12-13H2,1H3
InChIKeyRQLIQCSMGZYGQQ-UHFFFAOYSA-N
XLogP4.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yloxy)-N-methyl-N-(4-methylsulfanylphenyl)acetamide
CID 13101352
2-(1,3-benzothiazol-2-yloxy)-N-nitro-N-phenylacetamide
CID 141365851
2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline
CID 70566955
4-chloro-N-methyl-N-phenylbutanamide
CID 16780864
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-methyl-N-phenylacetamide
CID 31528997
1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
CID 70512470
2-(1,3-benzothiazol-2-yloxy)-N-(4-fluorophenyl)-N-propan-2-ylacetamide
CID 139069972
methyl 3-[4-(1,3-benzothiazol-2-yloxy)phenoxy]propanoate
CID 57116230
6-(1,3-benzothiazol-2-yloxy)-N-methyl-N-prop-2-enylhexan-1-amine
CID 57191081
N-methyl-N-phenylnonanamide
CID 54136731
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
3-hydroxy-N-methyl-N-phenylpropanamide
CID 82111467

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide (CID 163940335) is 4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide is CN(C(=O)CCCOc1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide?
The InChIKey is RQLIQCSMGZYGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S/c1-20(14-8-3-2-4-9-14)17(21)12-7-13-22-18-19-15-10-5-6-11-16(15)23-18/h2-6,8-11H,7,12-13H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide?
4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide has a molecular weight of 326.42 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylbutanamide is sourced from PubChem (CID 163940335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).