cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide

C21H18F2N4O2S2 — CID 164520290

IUPACcis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCOc1c(F)c(SC)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12
InChIInChI=1S/C21H18F2N4O2S2/c1-3-29-18-16(23)19(30-2)15(11-8-24-27-17(11)18)9-4-5-13-14(6-9)31-21(25-13)26-20(28)10-7-12(10)22/h4-6,8,10,12H,3,7H2,1-2H3,(H,24,27)(H,25,26,28)/t10-,12+/m1/s1
InChIKeyVYJITJIVENCRKT-PWSUYJOCSA-N
MW460.53 g/mol
LogP5.40
Rot. Bonds6

About cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 164520290) has the molecular formula C21H18F2N4O2S2 and a molecular weight of 460.53 g/mol. Its IUPAC name is cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID164520290
Molecular FormulaC21H18F2N4O2S2
Molecular Weight460.53 g/mol
Exact Mass460.08
IUPAC Namecis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCOc1c(F)c(SC)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12
InChIInChI=1S/C21H18F2N4O2S2/c1-3-29-18-16(23)19(30-2)15(11-8-24-27-17(11)18)9-4-5-13-14(6-9)31-21(25-13)26-20(28)10-7-12(10)22/h4-6,8,10,12H,3,7H2,1-2H3,(H,24,27)(H,25,26,28)/t10-,12+/m1/s1
InChIKeyVYJITJIVENCRKT-PWSUYJOCSA-N
XLogP5.40
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 72544619
trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(5-methyl-1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 72544839
2-(4-methoxyphenyl)-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 76320747
US11649255, Example 81
CID 163220898
US11649255, Example 80
CID 163220932
US11649255, Example 98
CID 164520299
US11649255, Example 543
CID 164520315
US11649255, Example 184
CID 164520363
US11649255, Example 310
CID 164520384
US11649255, Example 97
CID 164520409
US11649255, Example 175
CID 164520414
US11649255, Example 178
CID 164520459

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 164520290) is cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is CCOc1c(F)c(SC)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12.
What is the InChIKey of cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is VYJITJIVENCRKT-PWSUYJOCSA-N. The full InChI is InChI=1S/C21H18F2N4O2S2/c1-3-29-18-16(23)19(30-2)15(11-8-24-27-17(11)18)9-4-5-13-14(6-9)31-21(25-13)26-20(28)10-7-12(10)22/h4-6,8,10,12H,3,7H2,1-2H3,(H,24,27)(H,25,26,28)/t10-,12+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methylsulfanyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 164520290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).