4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

C23H25N3O2S2 — CID 46264006

IUPAC4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCC(C)CC4)sc3c2)cc1
InChIInChI=1S/C23H25N3O2S2/c1-15-3-5-17(6-4-15)22(28)24-18-7-8-19-20(13-18)30-23(25-19)29-14-21(27)26-11-9-16(2)10-12-26/h3-8,13,16H,9-12,14H2,1-2H3,(H,24,28)
InChIKeyVPLOQJOXPZKTIA-UHFFFAOYSA-N
MW439.61 g/mol
LogP5.21
Rot. Bonds5

About 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide

4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (PubChem CID 46264006) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
PubChem CID46264006
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC Name4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCC(C)CC4)sc3c2)cc1
InChIInChI=1S/C23H25N3O2S2/c1-15-3-5-17(6-4-15)22(28)24-18-7-8-19-20(13-18)30-23(25-19)29-14-21(27)26-11-9-16(2)10-12-26/h3-8,13,16H,9-12,14H2,1-2H3,(H,24,28)
InChIKeyVPLOQJOXPZKTIA-UHFFFAOYSA-N
XLogP5.21
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide (CID 46264006) is 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is Cc1ccc(C(=O)Nc2ccc3nc(SCC(=O)N4CCC(C)CC4)sc3c2)cc1.
What is the InChIKey of 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is VPLOQJOXPZKTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-15-3-5-17(6-4-15)22(28)24-18-7-8-19-20(13-18)30-23(25-19)29-14-21(27)26-11-9-16(2)10-12-26/h3-8,13,16H,9-12,14H2,1-2H3,(H,24,28).
What are the key properties of 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide?
4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 439.61 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 46264006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).