N-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

C26H31N3O4S — CID 46328732

IUPACN-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESCCOc1ccc(CC(=O)Nc2ccc3sc(NC(=O)C4CCCCC4)nc3c2)cc1OCC
InChIInChI=1S/C26H31N3O4S/c1-3-32-21-12-10-17(14-22(21)33-4-2)15-24(30)27-19-11-13-23-20(16-19)28-26(34-23)29-25(31)18-8-6-5-7-9-18/h10-14,16,18H,3-9,15H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyQUZOZKQAQNFVSZ-UHFFFAOYSA-N
MW481.62 g/mol
LogP5.79
Rot. Bonds9

About N-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide

N-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (PubChem CID 46328732) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
PubChem CID46328732
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC NameN-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
SMILESCCOc1ccc(CC(=O)Nc2ccc3sc(NC(=O)C4CCCCC4)nc3c2)cc1OCC
InChIInChI=1S/C26H31N3O4S/c1-3-32-21-12-10-17(14-22(21)33-4-2)15-24(30)27-19-11-13-23-20(16-19)28-26(34-23)29-25(31)18-8-6-5-7-9-18/h10-14,16,18H,3-9,15H2,1-2H3,(H,27,30)(H,28,29,31)
InChIKeyQUZOZKQAQNFVSZ-UHFFFAOYSA-N
XLogP5.79
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide (CID 46328732) is N-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is CCOc1ccc(CC(=O)Nc2ccc3sc(NC(=O)C4CCCCC4)nc3c2)cc1OCC.
What is the InChIKey of N-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
The InChIKey is QUZOZKQAQNFVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-3-32-21-12-10-17(14-22(21)33-4-2)15-24(30)27-19-11-13-23-20(16-19)28-26(34-23)29-25(31)18-8-6-5-7-9-18/h10-14,16,18H,3-9,15H2,1-2H3,(H,27,30)(H,28,29,31).
What are the key properties of N-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide?
N-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide has a molecular weight of 481.62 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(3,4-diethoxyphenyl)acetyl]amino]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 46328732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).