N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide

C23H21N3OS2 — CID 4532325

IUPACN-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C23H21N3OS2/c1-15(27)24-22-21(23-25-18-9-5-6-10-19(18)28-23)17-11-12-26(14-20(17)29-22)13-16-7-3-2-4-8-16/h2-10H,11-14H2,1H3,(H,24,27)
InChIKeyVBKOTDOZGCZROG-UHFFFAOYSA-N
MW419.58 g/mol
LogP5.54
Rot. Bonds4

About N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide

N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide (PubChem CID 4532325) has the molecular formula C23H21N3OS2 and a molecular weight of 419.58 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
PubChem CID4532325
Molecular FormulaC23H21N3OS2
Molecular Weight419.58 g/mol
Exact Mass419.11
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide
SMILESCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2
InChIInChI=1S/C23H21N3OS2/c1-15(27)24-22-21(23-25-18-9-5-6-10-19(18)28-23)17-11-12-26(14-20(17)29-22)13-16-7-3-2-4-8-16/h2-10H,11-14H2,1H3,(H,24,27)
InChIKeyVBKOTDOZGCZROG-UHFFFAOYSA-N
XLogP5.54
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.58
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide (CID 4532325) is N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide is CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(Cc1ccccc1)C2.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
The InChIKey is VBKOTDOZGCZROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS2/c1-15(27)24-22-21(23-25-18-9-5-6-10-19(18)28-23)17-11-12-26(14-20(17)29-22)13-16-7-3-2-4-8-16/h2-10H,11-14H2,1H3,(H,24,27).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide?
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide has a molecular weight of 419.58 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide is sourced from PubChem (CID 4532325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).