2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

C23H25N3O2S2 — CID 27782474

IUPAC2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H25N3O2S2/c1-16-6-8-18(9-7-16)24-21(27)14-29-15-22(28)26-12-10-17(11-13-26)23-25-19-4-2-3-5-20(19)30-23/h2-9,17H,10-15H2,1H3,(H,24,27)
InChIKeyIVEVQDBBWGZJAG-UHFFFAOYSA-N
MW439.61 g/mol
LogP4.68
Rot. Bonds6

About 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 27782474) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID27782474
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC Name2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C23H25N3O2S2/c1-16-6-8-18(9-7-16)24-21(27)14-29-15-22(28)26-12-10-17(11-13-26)23-25-19-4-2-3-5-20(19)30-23/h2-9,17H,10-15H2,1H3,(H,24,27)
InChIKeyIVEVQDBBWGZJAG-UHFFFAOYSA-N
XLogP4.68
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 27782474) is 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSCC(=O)N2CCC(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is IVEVQDBBWGZJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-16-6-8-18(9-7-16)24-21(27)14-29-15-22(28)26-12-10-17(11-13-26)23-25-19-4-2-3-5-20(19)30-23/h2-9,17H,10-15H2,1H3,(H,24,27).
What are the key properties of 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 439.61 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 27782474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).