(1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

C16H10F4N4OS — CID 175468853

IUPAC(1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cncnc3C(F)(F)F)cc2s1)[C@@H]1CC1F
InChIInChI=1S/C16H10F4N4OS/c17-10-4-8(10)14(25)24-15-23-11-2-1-7(3-12(11)26-15)9-5-21-6-22-13(9)16(18,19)20/h1-3,5-6,8,10H,4H2,(H,23,24,25)/t8-,10?/m1/s1
InChIKeySYKVUFPIGNWZSY-HNHGDDPOSA-N
MW382.34 g/mol
LogP4.07
Rot. Bonds3

About (1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

(1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 175468853) has the molecular formula C16H10F4N4OS and a molecular weight of 382.34 g/mol. Its IUPAC name is (1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID175468853
Molecular FormulaC16H10F4N4OS
Molecular Weight382.34 g/mol
Exact Mass382.05
IUPAC Name(1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESO=C(Nc1nc2ccc(-c3cncnc3C(F)(F)F)cc2s1)[C@@H]1CC1F
InChIInChI=1S/C16H10F4N4OS/c17-10-4-8(10)14(25)24-15-23-11-2-1-7(3-12(11)26-15)9-5-21-6-22-13(9)16(18,19)20/h1-3,5-6,8,10H,4H2,(H,23,24,25)/t8-,10?/m1/s1
InChIKeySYKVUFPIGNWZSY-HNHGDDPOSA-N
XLogP4.07
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-(4-bromo-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 138504663
cis-(1R,2R)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138513826
cis-(1S,2S)-2-fluoro-N-(6-phenyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 164620816
2-fluoro-N-[6-(3-methylpyrazin-2-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504590
[5-[2-[[(1S,2S)-2-fluorocyclopropanecarbonyl]amino]-1,3-benzothiazol-6-yl]-4-methyl-2-pyridinyl]-trimethylazanium
CID 162366660
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)-2-fluoro-N-[6-(4-methyl-1-oxidopyridin-1-ium-3-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 158155404
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
trans-(1R,2R)-2-hydroxy-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138513937
cis-(1S,2S)-2-fluoro-N-[6-(2-fluoro-6-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 138504758

Frequently Asked Questions

What is the IUPAC name of (1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 175468853) is (1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is O=C(Nc1nc2ccc(-c3cncnc3C(F)(F)F)cc2s1)[C@@H]1CC1F.
What is the InChIKey of (1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is SYKVUFPIGNWZSY-HNHGDDPOSA-N. The full InChI is InChI=1S/C16H10F4N4OS/c17-10-4-8(10)14(25)24-15-23-11-2-1-7(3-12(11)26-15)9-5-21-6-22-13(9)16(18,19)20/h1-3,5-6,8,10H,4H2,(H,23,24,25)/t8-,10?/m1/s1.
What are the key properties of (1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
(1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 382.34 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-fluoro-N-[6-[4-(trifluoromethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 175468853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).