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

C20H17FN4O2S — CID 164718005

IUPACcis-(1S,2S)-2-fluoro-N-[6-(7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCOc1cc(C)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12
InChIInChI=1S/C20H17FN4O2S/c1-9-5-15(27-2)18-12(8-22-25-18)17(9)10-3-4-14-16(6-10)28-20(23-14)24-19(26)11-7-13(11)21/h3-6,8,11,13H,7H2,1-2H3,(H,22,25)(H,23,24,26)/t11-,13+/m1/s1
InChIKeyWAVAXWKPEBVEKY-YPMHNXCESA-N
MW396.45 g/mol
LogP4.45
Rot. Bonds4

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

cis-(1S,2S)-2-fluoro-N-[6-(7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 164718005) has the molecular formula C20H17FN4O2S and a molecular weight of 396.45 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[6-(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-(7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID164718005
Molecular FormulaC20H17FN4O2S
Molecular Weight396.45 g/mol
Exact Mass396.11
IUPAC Namecis-(1S,2S)-2-fluoro-N-[6-(7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCOc1cc(C)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12
InChIInChI=1S/C20H17FN4O2S/c1-9-5-15(27-2)18-12(8-22-25-18)17(9)10-3-4-14-16(6-10)28-20(23-14)24-19(26)11-7-13(11)21/h3-6,8,11,13H,7H2,1-2H3,(H,22,25)(H,23,24,26)/t11-,13+/m1/s1
InChIKeyWAVAXWKPEBVEKY-YPMHNXCESA-N
XLogP4.45
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(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-(7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 164718005) is cis-(1S,2S)-2-fluoro-N-[6-(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-(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-(7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is COc1cc(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-(7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is WAVAXWKPEBVEKY-YPMHNXCESA-N. The full InChI is InChI=1S/C20H17FN4O2S/c1-9-5-15(27-2)18-12(8-22-25-18)17(9)10-3-4-14-16(6-10)28-20(23-14)24-19(26)11-7-13(11)21/h3-6,8,11,13H,7H2,1-2H3,(H,22,25)(H,23,24,26)/t11-,13+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[6-(7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[6-(7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 4.45, 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-(7-methoxy-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 164718005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).