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

C21H18F2N4O2S — CID 164520299

IUPACcis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCOc1c(F)c(C)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12
InChIInChI=1S/C21H18F2N4O2S/c1-3-29-19-17(23)9(2)16(12-8-24-27-18(12)19)10-4-5-14-15(6-10)30-21(25-14)26-20(28)11-7-13(11)22/h4-6,8,11,13H,3,7H2,1-2H3,(H,24,27)(H,25,26,28)/t11-,13+/m1/s1
InChIKeyNLXRDDADVNMQBJ-YPMHNXCESA-N
MW428.46 g/mol
LogP4.98
Rot. Bonds5

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

cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 164520299) has the molecular formula C21H18F2N4O2S and a molecular weight of 428.46 g/mol. Its IUPAC name is cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-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-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID164520299
Molecular FormulaC21H18F2N4O2S
Molecular Weight428.46 g/mol
Exact Mass428.11
IUPAC Namecis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCCOc1c(F)c(C)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12
InChIInChI=1S/C21H18F2N4O2S/c1-3-29-19-17(23)9(2)16(12-8-24-27-18(12)19)10-4-5-14-15(6-10)30-21(25-14)26-20(28)11-7-13(11)22/h4-6,8,11,13H,3,7H2,1-2H3,(H,24,27)(H,25,26,28)/t11-,13+/m1/s1
InChIKeyNLXRDDADVNMQBJ-YPMHNXCESA-N
XLogP4.98
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1S,2S)-2-[3-(diethylaminomethyl)-4-methoxyphenyl]-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 72544389
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 149
CID 163221048
US11649255, Example 118
CID 164520290
US11649255, Example 184
CID 164520363
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-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-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 164520299) is cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-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-6-fluoro-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-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is CCOc1c(F)c(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-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is NLXRDDADVNMQBJ-YPMHNXCESA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c1-3-29-19-17(23)9(2)16(12-8-24-27-18(12)19)10-4-5-14-15(6-10)30-21(25-14)26-20(28)11-7-13(11)22/h4-6,8,11,13H,3,7H2,1-2H3,(H,24,27)(H,25,26,28)/t11-,13+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[6-(7-ethoxy-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 4.98, 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-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 164520299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).