cis-(1S,2S)-2-fluoro-N-methyl-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

C18H16FN3OS — CID 138504710

IUPACcis-(1S,2S)-2-fluoro-N-methyl-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1ccc2nc(N(C)C(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C18H16FN3OS/c1-10-5-6-20-9-13(10)11-3-4-15-16(7-11)24-18(21-15)22(2)17(23)12-8-14(12)19/h3-7,9,12,14H,8H2,1-2H3/t12-,14+/m1/s1
InChIKeyWJTBUZIYKSPUEN-OCCSQVGLSA-N
MW341.41 g/mol
LogP3.99
Rot. Bonds3

About cis-(1S,2S)-2-fluoro-N-methyl-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-methyl-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 138504710) has the molecular formula C18H16FN3OS and a molecular weight of 341.41 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-methyl-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-methyl-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID138504710
Molecular FormulaC18H16FN3OS
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Namecis-(1S,2S)-2-fluoro-N-methyl-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1ccncc1-c1ccc2nc(N(C)C(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C18H16FN3OS/c1-10-5-6-20-9-13(10)11-3-4-15-16(7-11)24-18(21-15)22(2)17(23)12-8-14(12)19/h3-7,9,12,14H,8H2,1-2H3/t12-,14+/m1/s1
InChIKeyWJTBUZIYKSPUEN-OCCSQVGLSA-N
XLogP3.99
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
trans-(1R,2R)-2-hydroxy-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138513937
N-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504663
cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]cyclopropane-1-carboxamide
CID 138504770
cis-(1R,2R)-2-fluoro-N-[7-(4-methyl-3-pyridinyl)isoquinolin-3-yl]cyclopropane-1-carboxamide
CID 71115022
[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium
CID 162366660
2-fluoro-N-[6-(7-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504742
cis-(1S,2S)-N-[6-(5-cyano-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504677
2-fluoro-N-[6-(3-methylpyrazin-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504590
trans-(1S,2S)-N-(1,3-benzothiazol-2-yl)-N,2-dimethylcyclopropane-1-carboxamide
CID 34248200
(1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 175468853
N-[6-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504650

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-methyl-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-methyl-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 138504710) is cis-(1S,2S)-2-fluoro-N-methyl-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-methyl-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-methyl-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is Cc1ccncc1-c1ccc2nc(N(C)C(=O)[C@@H]3C[C@@H]3F)sc2c1.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-methyl-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is WJTBUZIYKSPUEN-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H16FN3OS/c1-10-5-6-20-9-13(10)11-3-4-15-16(7-11)24-18(21-15)22(2)17(23)12-8-14(12)19/h3-7,9,12,14H,8H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-methyl-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-methyl-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 341.41 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-methyl-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 138504710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).