4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide

C21H24N2O2S2 — CID 16938521

IUPAC4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
SMILESCOc1ccc(SCCCC(=O)Nc2nc3c(C(C)C)cccc3s2)cc1
InChIInChI=1S/C21H24N2O2S2/c1-14(2)17-6-4-7-18-20(17)23-21(27-18)22-19(24)8-5-13-26-16-11-9-15(25-3)10-12-16/h4,6-7,9-12,14H,5,8,13H2,1-3H3,(H,22,23,24)
InChIKeyHBXCMLFSEUAPBT-UHFFFAOYSA-N
MW400.57 g/mol
LogP5.94
Rot. Bonds8

About 4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide

4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 16938521) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
PubChem CID16938521
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC Name4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
SMILESCOc1ccc(SCCCC(=O)Nc2nc3c(C(C)C)cccc3s2)cc1
InChIInChI=1S/C21H24N2O2S2/c1-14(2)17-6-4-7-18-20(17)23-21(27-18)22-19(24)8-5-13-26-16-11-9-15(25-3)10-12-16/h4,6-7,9-12,14H,5,8,13H2,1-3H3,(H,22,23,24)
InChIKeyHBXCMLFSEUAPBT-UHFFFAOYSA-N
XLogP5.94
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.57
LogP ≤ 55.94
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

3-phenoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938430
4-methoxy-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938400
2-(3-methoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 121081506
4-(4-methylphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
CID 8700373
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086596
2-(4-ethoxyphenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16938538
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325125
1-(2,4-dimethoxyphenyl)-3-(4-propan-2-yl-1,3-benzothiazol-2-yl)urea
CID 121081368
4-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 16938525
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7254619
3-(4-chlorophenyl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938501
4-(4-chlorophenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 19218843

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide (CID 16938521) is 4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide is COc1ccc(SCCCC(=O)Nc2nc3c(C(C)C)cccc3s2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is HBXCMLFSEUAPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-14(2)17-6-4-7-18-20(17)23-21(27-18)22-19(24)8-5-13-26-16-11-9-15(25-3)10-12-16/h4,6-7,9-12,14H,5,8,13H2,1-3H3,(H,22,23,24).
What are the key properties of 4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide?
4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 400.57 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfanyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 16938521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).