cis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

C22H18F7N3O5S — CID 164625139

IUPACcis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16FN3OS.2C2HF3O2/c1-9-5-10(2)20-8-13(9)11-3-4-15-16(6-11)24-18(21-15)22-17(23)12-7-14(12)19;2*3-2(4,5)1(6)7/h3-6,8,12,14H,7H2,1-2H3,(H,21,22,23);2*(H,6,7)/t12-,14+;;/m1../s1
InChIKeyJOPXSIHKYQLDFY-DAIKJZOUSA-N
MW569.46 g/mol
LogP5.54
Rot. Bonds3

About cis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)

cis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 164625139) has the molecular formula C22H18F7N3O5S and a molecular weight of 569.46 g/mol. Its IUPAC name is cis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namecis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID164625139
Molecular FormulaC22H18F7N3O5S
Molecular Weight569.46 g/mol
Exact Mass569.09
IUPAC Namecis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16FN3OS.2C2HF3O2/c1-9-5-10(2)20-8-13(9)11-3-4-15-16(6-11)24-18(21-15)22-17(23)12-7-14(12)19;2*3-2(4,5)1(6)7/h3-6,8,12,14H,7H2,1-2H3,(H,21,22,23);2*(H,6,7)/t12-,14+;;/m1../s1
InChIKeyJOPXSIHKYQLDFY-DAIKJZOUSA-N
XLogP5.54
TPSA129.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.46
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze cis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of cis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 164625139) is cis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for cis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for cis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1cc(C)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of cis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JOPXSIHKYQLDFY-DAIKJZOUSA-N. The full InChI is InChI=1S/C18H16FN3OS.2C2HF3O2/c1-9-5-10(2)20-8-13(9)11-3-4-15-16(6-11)24-18(21-15)22-17(23)12-7-14(12)19;2*3-2(4,5)1(6)7/h3-6,8,12,14H,7H2,1-2H3,(H,21,22,23);2*(H,6,7)/t12-,14+;;/m1../s1.
What are the key properties of cis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)?
cis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.46 g/mol, XLogP of 5.54, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 164625139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).