4-butoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

C18H22N2O2S — CID 3901262

IUPAC4-butoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C18H22N2O2S/c1-2-3-12-22-14-10-8-13(9-11-14)17(21)20-18-19-15-6-4-5-7-16(15)23-18/h8-11H,2-7,12H2,1H3,(H,19,20,21)
InChIKeyDDCQWZHSBPDCGQ-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.45
Rot. Bonds6

About 4-butoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide

4-butoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 3901262) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 4-butoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
PubChem CID3901262
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name4-butoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C18H22N2O2S/c1-2-3-12-22-14-10-8-13(9-11-14)17(21)20-18-19-15-6-4-5-7-16(15)23-18/h8-11H,2-7,12H2,1H3,(H,19,20,21)
InChIKeyDDCQWZHSBPDCGQ-UHFFFAOYSA-N
XLogP4.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.45
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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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-butoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide (CID 3901262) is 4-butoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-butoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-butoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is CCCCOc1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1.
What is the InChIKey of 4-butoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is DDCQWZHSBPDCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-2-3-12-22-14-10-8-13(9-11-14)17(21)20-18-19-15-6-4-5-7-16(15)23-18/h8-11H,2-7,12H2,1H3,(H,19,20,21).
What are the key properties of 4-butoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide?
4-butoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 330.45 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 3901262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).