4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide

C28H37N3O2S — CID 108760850

IUPAC4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide
SMILESCC1CCN(Cc2ccc3nc(NC(=O)CCCOc4ccc(C(C)(C)C)cc4)sc3c2)CC1
InChIInChI=1S/C28H37N3O2S/c1-20-13-15-31(16-14-20)19-21-7-12-24-25(18-21)34-27(29-24)30-26(32)6-5-17-33-23-10-8-22(9-11-23)28(2,3)4/h7-12,18,20H,5-6,13-17,19H2,1-4H3,(H,29,30,32)
InChIKeyFNTIXRVRORZDOK-UHFFFAOYSA-N
MW479.69 g/mol
LogP6.62
Rot. Bonds8

About 4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide

4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide (PubChem CID 108760850) has the molecular formula C28H37N3O2S and a molecular weight of 479.69 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide
PubChem CID108760850
Molecular FormulaC28H37N3O2S
Molecular Weight479.69 g/mol
Exact Mass479.26
IUPAC Name4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide
SMILESCC1CCN(Cc2ccc3nc(NC(=O)CCCOc4ccc(C(C)(C)C)cc4)sc3c2)CC1
InChIInChI=1S/C28H37N3O2S/c1-20-13-15-31(16-14-20)19-21-7-12-24-25(18-21)34-27(29-24)30-26(32)6-5-17-33-23-10-8-22(9-11-23)28(2,3)4/h7-12,18,20H,5-6,13-17,19H2,1-4H3,(H,29,30,32)
InChIKeyFNTIXRVRORZDOK-UHFFFAOYSA-N
XLogP6.62
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-2-phenoxyacetamide
CID 108737893
2-(3,4-dimethylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]acetamide
CID 108760840
4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide
CID 7942434
4-(4-methylphenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108737977
4-(4-fluorophenyl)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108737952
4-(4-ethylphenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
CID 108750889
ethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-1,3-benzothiazole-6-carboxylate
CID 108761948
4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
CID 108750890
5-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 108760794
2-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760775
3-bromo-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108760784
4-(2-chlorophenoxy)-N-[6-(morpholin-4-ylmethyl)-1,3-benzothiazol-2-yl]butanamide
CID 108763482

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of 4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide (CID 108760850) is 4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for 4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide is CC1CCN(Cc2ccc3nc(NC(=O)CCCOc4ccc(C(C)(C)C)cc4)sc3c2)CC1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is FNTIXRVRORZDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2S/c1-20-13-15-31(16-14-20)19-21-7-12-24-25(18-21)34-27(29-24)30-26(32)6-5-17-33-23-10-8-22(9-11-23)28(2,3)4/h7-12,18,20H,5-6,13-17,19H2,1-4H3,(H,29,30,32).
What are the key properties of 4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide?
4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 479.69 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 108760850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).