4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide

C21H24N2OS2 — CID 55381367

IUPAC4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide
SMILESCc1ccc(CSCCNC(=O)CCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H24N2OS2/c1-16-9-11-17(12-10-16)15-25-14-13-22-20(24)7-4-8-21-23-18-5-2-3-6-19(18)26-21/h2-3,5-6,9-12H,4,7-8,13-15H2,1H3,(H,22,24)
InChIKeyLUTWINHYGOAMFC-UHFFFAOYSA-N
MW384.57 g/mol
LogP4.98
Rot. Bonds9

About 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide (PubChem CID 55381367) has the molecular formula C21H24N2OS2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide
PubChem CID55381367
Molecular FormulaC21H24N2OS2
Molecular Weight384.57 g/mol
Exact Mass384.13
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide
SMILESCc1ccc(CSCCNC(=O)CCCc2nc3ccccc3s2)cc1
InChIInChI=1S/C21H24N2OS2/c1-16-9-11-17(12-10-16)15-25-14-13-22-20(24)7-4-8-21-23-18-5-2-3-6-19(18)26-21/h2-3,5-6,9-12H,4,7-8,13-15H2,1H3,(H,22,24)
InChIKeyLUTWINHYGOAMFC-UHFFFAOYSA-N
XLogP4.98
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
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-ylmethoxy)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 24673136
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 51277050
3-(1,3-benzothiazol-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 8743818
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 2433698
5-[4-(1,3-benzothiazol-2-yl)butylamino]-5-oxopentanoic acid
CID 123617279
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9366484
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
4-(1,3-benzothiazol-2-yl)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]butanamide
CID 55601271
3-[5-(1,3-benzothiazol-2-yl)pentanoylamino]propanoic acid
CID 119177074
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 55386745
5-(1,3-benzothiazol-2-yl)-N-[2-(ethylamino)ethyl]pentanamide
CID 119504813
3-(1,3-benzothiazol-2-yl)-N-[3-(4-methoxyphenyl)propyl]propanamide
CID 55920680

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide (CID 55381367) is 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide is Cc1ccc(CSCCNC(=O)CCCc2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide?
The InChIKey is LUTWINHYGOAMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2OS2/c1-16-9-11-17(12-10-16)15-25-14-13-22-20(24)7-4-8-21-23-18-5-2-3-6-19(18)26-21/h2-3,5-6,9-12H,4,7-8,13-15H2,1H3,(H,22,24).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide has a molecular weight of 384.57 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide is sourced from PubChem (CID 55381367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).