N-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine

C23H18FN3S3 — CID 41043803

IUPACN-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine
SMILESC[C@@H]1CCc2c(sc(Nc3nc4ccc(F)cc4s3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C23H18FN3S3/c1-12-6-8-14-18(10-12)29-22(20(14)21-25-15-4-2-3-5-17(15)28-21)27-23-26-16-9-7-13(24)11-19(16)30-23/h2-5,7,9,11-12H,6,8,10H2,1H3,(H,26,27)/t12-/m1/s1
InChIKeyYOXFXRWKPXLUAX-GFCCVEGCSA-N
MW451.62 g/mol
LogP7.64
Rot. Bonds3

About N-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine

N-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine (PubChem CID 41043803) has the molecular formula C23H18FN3S3 and a molecular weight of 451.62 g/mol. Its IUPAC name is N-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine
PubChem CID41043803
Molecular FormulaC23H18FN3S3
Molecular Weight451.62 g/mol
Exact Mass451.06
IUPAC NameN-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine
SMILESC[C@@H]1CCc2c(sc(Nc3nc4ccc(F)cc4s3)c2-c2nc3ccccc3s2)C1
InChIInChI=1S/C23H18FN3S3/c1-12-6-8-14-18(10-12)29-22(20(14)21-25-15-4-2-3-5-17(15)28-21)27-23-26-16-9-7-13(24)11-19(16)30-23/h2-5,7,9,11-12H,6,8,10H2,1H3,(H,26,27)/t12-/m1/s1
InChIKeyYOXFXRWKPXLUAX-GFCCVEGCSA-N
XLogP7.64
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.62
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine with MolForge

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Related Compounds

1-[3-(1,3-benzothiazol-2-yl)-2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]ethanone
CID 43968600
methyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43968585
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-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 43980729
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-methylsulfanylbenzamide
CID 43980960
N-[3-(1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
CID 43968512
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-chloro-6-fluorobenzamide
CID 121028621
methyl 4-[[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]benzoate
CID 3259528
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-6-methoxy-1,3-benzothiazol-2-amine
CID 43968520
N-[3-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-methoxy-1,3-benzothiazol-2-amine
CID 43968968
N-[3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 121028607
N-[(6S)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
CID 40888477

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine (CID 41043803) is N-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine is C[C@@H]1CCc2c(sc(Nc3nc4ccc(F)cc4s3)c2-c2nc3ccccc3s2)C1.
What is the InChIKey of N-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine?
The InChIKey is YOXFXRWKPXLUAX-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H18FN3S3/c1-12-6-8-14-18(10-12)29-22(20(14)21-25-15-4-2-3-5-17(15)28-21)27-23-26-16-9-7-13(24)11-19(16)30-23/h2-5,7,9,11-12H,6,8,10H2,1H3,(H,26,27)/t12-/m1/s1.
What are the key properties of N-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine?
N-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 451.62 g/mol, XLogP of 7.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R)-3-(1,3-benzothiazol-2-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-6-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 41043803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).