N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide

C22H17FN2OS3 — CID 57383564

IUPACN-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)Nc1sc2c(c1-c1nc3ccccc3s1)CCC2
InChIInChI=1S/C22H17FN2OS3/c23-13-8-10-14(11-9-13)27-12-19(26)25-22-20(15-4-3-7-17(15)28-22)21-24-16-5-1-2-6-18(16)29-21/h1-2,5-6,8-11H,3-4,7,12H2,(H,25,26)
InChIKeyGXKMCGRXFSIDEJ-UHFFFAOYSA-N
MW440.59 g/mol
LogP6.38
Rot. Bonds5

About N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide

N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide (PubChem CID 57383564) has the molecular formula C22H17FN2OS3 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
PubChem CID57383564
Molecular FormulaC22H17FN2OS3
Molecular Weight440.59 g/mol
Exact Mass440.05
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(F)cc1)Nc1sc2c(c1-c1nc3ccccc3s1)CCC2
InChIInChI=1S/C22H17FN2OS3/c23-13-8-10-14(11-9-13)27-12-19(26)25-22-20(15-4-3-7-17(15)28-22)21-24-16-5-1-2-6-18(16)29-21/h1-2,5-6,8-11H,3-4,7,12H2,(H,25,26)
InChIKeyGXKMCGRXFSIDEJ-UHFFFAOYSA-N
XLogP6.38
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 43980729
N-[3-(1,3-benzothiazol-2-yl)-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 43980732
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylsulfanylphenyl)acetamide
CID 41139425
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086431
N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-phenylsulfanylacetamide
CID 29033966
N-[6-acetyl-3-(1,3-benzothiazol-2-yl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 41151935
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-methoxyphenyl)sulfanylacetamide;hydrochloride
CID 44994505
N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)acetamide
CID 41099900
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-2-(4-fluorophenoxy)acetamide
CID 43950623
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121040865
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 44960416
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-ethylsulfanylbenzamide
CID 41028320

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide (CID 57383564) is N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide is O=C(CSc1ccc(F)cc1)Nc1sc2c(c1-c1nc3ccccc3s1)CCC2.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide?
The InChIKey is GXKMCGRXFSIDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2OS3/c23-13-8-10-14(11-9-13)27-12-19(26)25-22-20(15-4-3-7-17(15)28-22)21-24-16-5-1-2-6-18(16)29-21/h1-2,5-6,8-11H,3-4,7,12H2,(H,25,26).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide?
N-[3-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide has a molecular weight of 440.59 g/mol, XLogP of 6.38, 5 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)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide is sourced from PubChem (CID 57383564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).