[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium

C20H22FN4OS+ — CID 162366660

IUPAC[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium
SMILESCc1cc([N+](C)(C)C)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C20H21FN4OS/c1-11-7-18(25(2,3)4)22-10-14(11)12-5-6-16-17(8-12)27-20(23-16)24-19(26)13-9-15(13)21/h5-8,10,13,15H,9H2,1-4H3/p+1/t13-,15+/m1/s1
InChIKeyNUTVTWYUSDZUIU-HIFRSBDPSA-O
MW385.49 g/mol
LogP4.16
Rot. Bonds4

About [5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium

[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium (PubChem CID 162366660) has the molecular formula C20H22FN4OS+ and a molecular weight of 385.49 g/mol. Its IUPAC name is [5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium.

Molecular Properties

Compound Name[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium
PubChem CID162366660
Molecular FormulaC20H22FN4OS+
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium
SMILESCc1cc([N+](C)(C)C)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C20H21FN4OS/c1-11-7-18(25(2,3)4)22-10-14(11)12-5-6-16-17(8-12)27-20(23-16)24-19(26)13-9-15(13)21/h5-8,10,13,15H,9H2,1-4H3/p+1/t13-,15+/m1/s1
InChIKeyNUTVTWYUSDZUIU-HIFRSBDPSA-O
XLogP4.16
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,2R)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138513826
2-fluoro-N-[6-(3-methylpyrazin-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504590
N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504650
2-fluoro-N-[6-(5-methyl-1H-imidazol-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504685
cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504677
2-fluoro-N-[6-(7-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504742
N-[6-(2-chloro-6-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504813
cis-(1S,2S)-2-fluoro-N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504758
N-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504663
cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 164620816
(1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 175468853
trans-(1R,2R)-2-hydroxy-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138513937

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium?
The IUPAC name of [5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium (CID 162366660) is [5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium.
What is the SMILES notation for [5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium?
The canonical SMILES for [5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium is Cc1cc([N+](C)(C)C)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.
What is the InChIKey of [5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium?
The InChIKey is NUTVTWYUSDZUIU-HIFRSBDPSA-O. The full InChI is InChI=1S/C20H21FN4OS/c1-11-7-18(25(2,3)4)22-10-14(11)12-5-6-16-17(8-12)27-20(23-16)24-19(26)13-9-15(13)21/h5-8,10,13,15H,9H2,1-4H3/p+1/t13-,15+/m1/s1.
What are the key properties of [5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium?
[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium has a molecular weight of 385.49 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium is sourced from PubChem (CID 162366660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).