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

C21H19FN4O2S — CID 164718032

IUPACcis-(1S,2S)-N-[6-(7-ethoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCOc1cc(C)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12
InChIInChI=1S/C21H19FN4O2S/c1-3-28-16-6-10(2)18(13-9-23-26-19(13)16)11-4-5-15-17(7-11)29-21(24-15)25-20(27)12-8-14(12)22/h4-7,9,12,14H,3,8H2,1-2H3,(H,23,26)(H,24,25,27)/t12-,14+/m1/s1
InChIKeyFZUXOELWGJAYRD-OCCSQVGLSA-N
MW410.47 g/mol
LogP4.84
Rot. Bonds5

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

cis-(1S,2S)-N-[6-(7-ethoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 164718032) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is cis-(1S,2S)-N-[6-(7-ethoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[6-(7-ethoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID164718032
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Namecis-(1S,2S)-N-[6-(7-ethoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCOc1cc(C)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12
InChIInChI=1S/C21H19FN4O2S/c1-3-28-16-6-10(2)18(13-9-23-26-19(13)16)11-4-5-15-17(7-11)29-21(24-15)25-20(27)12-8-14(12)22/h4-7,9,12,14H,3,8H2,1-2H3,(H,23,26)(H,24,25,27)/t12-,14+/m1/s1
InChIKeyFZUXOELWGJAYRD-OCCSQVGLSA-N
XLogP4.84
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[6-(7-ethoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[6-(7-ethoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 164718032) is cis-(1S,2S)-N-[6-(7-ethoxy-5-methyl-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-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[6-(7-ethoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is CCOc1cc(C)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-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is FZUXOELWGJAYRD-OCCSQVGLSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-3-28-16-6-10(2)18(13-9-23-26-19(13)16)11-4-5-15-17(7-11)29-21(24-15)25-20(27)12-8-14(12)22/h4-7,9,12,14H,3,8H2,1-2H3,(H,23,26)(H,24,25,27)/t12-,14+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[6-(7-ethoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[6-(7-ethoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[6-(7-ethoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 164718032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).