cis-(1S,2S)-2-fluoro-N-[6-(2-methyl-5-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

C21H17FN4OS — CID 138504819

IUPACcis-(1S,2S)-2-fluoro-N-[6-(2-methyl-5-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1ccc(-n2cccn2)cc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C21H17FN4OS/c1-12-3-5-14(26-8-2-7-23-26)10-15(12)13-4-6-18-19(9-13)28-21(24-18)25-20(27)16-11-17(16)22/h2-10,16-17H,11H2,1H3,(H,24,25,27)/t16-,17+/m1/s1
InChIKeyFQKAUGFHWXGQKP-SJORKVTESA-N
MW392.46 g/mol
LogP4.75
Rot. Bonds4

About cis-(1S,2S)-2-fluoro-N-[6-(2-methyl-5-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[6-(2-methyl-5-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 138504819) has the molecular formula C21H17FN4OS and a molecular weight of 392.46 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[6-(2-methyl-5-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[6-(2-methyl-5-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID138504819
Molecular FormulaC21H17FN4OS
Molecular Weight392.46 g/mol
Exact Mass392.11
IUPAC Namecis-(1S,2S)-2-fluoro-N-[6-(2-methyl-5-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1ccc(-n2cccn2)cc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C21H17FN4OS/c1-12-3-5-14(26-8-2-7-23-26)10-15(12)13-4-6-18-19(9-13)28-21(24-18)25-20(27)16-11-17(16)22/h2-10,16-17H,11H2,1H3,(H,24,25,27)/t16-,17+/m1/s1
InChIKeyFQKAUGFHWXGQKP-SJORKVTESA-N
XLogP4.75
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(2-methyl-5-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(2-methyl-5-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 138504819) is cis-(1S,2S)-2-fluoro-N-[6-(2-methyl-5-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[6-(2-methyl-5-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[6-(2-methyl-5-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is Cc1ccc(-n2cccn2)cc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[6-(2-methyl-5-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is FQKAUGFHWXGQKP-SJORKVTESA-N. The full InChI is InChI=1S/C21H17FN4OS/c1-12-3-5-14(26-8-2-7-23-26)10-15(12)13-4-6-18-19(9-13)28-21(24-18)25-20(27)16-11-17(16)22/h2-10,16-17H,11H2,1H3,(H,24,25,27)/t16-,17+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[6-(2-methyl-5-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[6-(2-methyl-5-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[6-(2-methyl-5-pyrazol-1-ylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 138504819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).