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

C20H16F2N4O2S — CID 164520409

IUPACcis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCOc1c(F)c(C)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12
InChIInChI=1S/C20H16F2N4O2S/c1-8-15(11-7-23-26-17(11)18(28-2)16(8)22)9-3-4-13-14(5-9)29-20(24-13)25-19(27)10-6-12(10)21/h3-5,7,10,12H,6H2,1-2H3,(H,23,26)(H,24,25,27)/t10-,12+/m1/s1
InChIKeyJDXSFKIYVGMYLL-PWSUYJOCSA-N
MW414.44 g/mol
LogP4.59
Rot. Bonds4

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

cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 164520409) has the molecular formula C20H16F2N4O2S and a molecular weight of 414.44 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID164520409
Molecular FormulaC20H16F2N4O2S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Namecis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCOc1c(F)c(C)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12
InChIInChI=1S/C20H16F2N4O2S/c1-8-15(11-7-23-26-17(11)18(28-2)16(8)22)9-3-4-13-14(5-9)29-20(24-13)25-19(27)10-6-12(10)21/h3-5,7,10,12H,6H2,1-2H3,(H,23,26)(H,24,25,27)/t10-,12+/m1/s1
InChIKeyJDXSFKIYVGMYLL-PWSUYJOCSA-N
XLogP4.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
trans-(1S,2S)-2-(4-methoxyphenyl)-N-[6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 72545063
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 118
CID 164520290
US11649255, Example 98
CID 164520299
US11649255, Example 184
CID 164520363
US11649255, Example 175
CID 164520414
US11649255, Example 178
CID 164520459

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 164520409) is cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is COc1c(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)-2-fluoro-N-[6-(6-fluoro-7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is JDXSFKIYVGMYLL-PWSUYJOCSA-N. The full InChI is InChI=1S/C20H16F2N4O2S/c1-8-15(11-7-23-26-17(11)18(28-2)16(8)22)9-3-4-13-14(5-9)29-20(24-13)25-19(27)10-6-12(10)21/h3-5,7,10,12H,6H2,1-2H3,(H,23,26)(H,24,25,27)/t10-,12+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 414.44 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 164520409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).