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

C23H21N3OS3 — CID 55762245

IUPAC2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]acetamide
SMILESO=C(CSCc1nc2ccccc2s1)Nc1ccccc1N1CCc2sccc2C1
InChIInChI=1S/C23H21N3OS3/c27-22(14-28-15-23-25-18-6-2-4-8-21(18)30-23)24-17-5-1-3-7-19(17)26-11-9-20-16(13-26)10-12-29-20/h1-8,10,12H,9,11,13-15H2,(H,24,27)
InChIKeyZSOBUEIRSHXBPE-UHFFFAOYSA-N
MW451.64 g/mol
LogP5.79
Rot. Bonds6

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

2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]acetamide (PubChem CID 55762245) has the molecular formula C23H21N3OS3 and a molecular weight of 451.64 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]acetamide
PubChem CID55762245
Molecular FormulaC23H21N3OS3
Molecular Weight451.64 g/mol
Exact Mass451.08
IUPAC Name2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]acetamide
SMILESO=C(CSCc1nc2ccccc2s1)Nc1ccccc1N1CCc2sccc2C1
InChIInChI=1S/C23H21N3OS3/c27-22(14-28-15-23-25-18-6-2-4-8-21(18)30-23)24-17-5-1-3-7-19(17)26-11-9-20-16(13-26)10-12-29-20/h1-8,10,12H,9,11,13-15H2,(H,24,27)
InChIKeyZSOBUEIRSHXBPE-UHFFFAOYSA-N
XLogP5.79
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-(1,3-benzothiazol-2-ylmethylsulfanyl)acetyl]amino]-4-pyrrolidin-1-ylbenzamide
CID 30460306
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(3-chloro-2-morpholin-4-ylphenyl)acetamide
CID 24603904
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[3-chloro-2-(dimethylamino)phenyl]acetamide
CID 55763157
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 55762563
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55664250
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-piperidin-1-ylphenyl)acetamide
CID 60560848
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2,5-dimethylthiophene-3-carboxamide
CID 55762467
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-(4-bromo-2-fluorophenyl)acetamide
CID 38810609
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetamide
CID 55663985
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3,5-dimethylbenzamide
CID 55664010
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-3-(1-methylidene-3-oxoisoindol-2-yl)propanamide
CID 55762637
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-5-propyl-1H-pyrazole-3-carboxamide
CID 55663124

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]acetamide (CID 55762245) is 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]acetamide is O=C(CSCc1nc2ccccc2s1)Nc1ccccc1N1CCc2sccc2C1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]acetamide?
The InChIKey is ZSOBUEIRSHXBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS3/c27-22(14-28-15-23-25-18-6-2-4-8-21(18)30-23)24-17-5-1-3-7-19(17)26-11-9-20-16(13-26)10-12-29-20/h1-8,10,12H,9,11,13-15H2,(H,24,27).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]acetamide?
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]acetamide has a molecular weight of 451.64 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylsulfanyl)-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]acetamide is sourced from PubChem (CID 55762245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).