[3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone

C20H17F4N3OS — CID 87267076

IUPAC[3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone
SMILESCc1c(C(=O)N2CCC(CNc3nc4ccc(F)cc4s3)C2)cc(F)c(F)c1F
InChIInChI=1S/C20H17F4N3OS/c1-10-13(7-14(22)18(24)17(10)23)19(28)27-5-4-11(9-27)8-25-20-26-15-3-2-12(21)6-16(15)29-20/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,25,26)
InChIKeyIJPIJLSTTQYDGQ-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.74
Rot. Bonds4

About [3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone

[3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone (PubChem CID 87267076) has the molecular formula C20H17F4N3OS and a molecular weight of 423.44 g/mol. Its IUPAC name is [3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone
PubChem CID87267076
Molecular FormulaC20H17F4N3OS
Molecular Weight423.44 g/mol
Exact Mass423.10
IUPAC Name[3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone
SMILESCc1c(C(=O)N2CCC(CNc3nc4ccc(F)cc4s3)C2)cc(F)c(F)c1F
InChIInChI=1S/C20H17F4N3OS/c1-10-13(7-14(22)18(24)17(10)23)19(28)27-5-4-11(9-27)8-25-20-26-15-3-2-12(21)6-16(15)29-20/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,25,26)
InChIKeyIJPIJLSTTQYDGQ-UHFFFAOYSA-N
XLogP4.74
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-5-methylphenyl)-[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]methanone
CID 44628682
[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 44628599
[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone;6-fluoro-N-[[(3R)-pyrrolidin-3-yl]methyl]-1,3-benzothiazol-2-amine
CID 158187288
[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
CID 74834753
N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 79142498
(2,6-dimethoxyphenyl)-[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]methanone
CID 42641272
[(3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 42641277
6-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 79142087
(4aR,8aR)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 9118744
(7-fluoro-2,3-dimethylquinoxalin-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540009
(2,5-difluorophenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543787
[3-(bromomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone
CID 80667046

Frequently Asked Questions

What is the IUPAC name of [3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone?
The IUPAC name of [3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone (CID 87267076) is [3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone.
What is the SMILES notation for [3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone?
The canonical SMILES for [3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone is Cc1c(C(=O)N2CCC(CNc3nc4ccc(F)cc4s3)C2)cc(F)c(F)c1F.
What is the InChIKey of [3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone?
The InChIKey is IJPIJLSTTQYDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3OS/c1-10-13(7-14(22)18(24)17(10)23)19(28)27-5-4-11(9-27)8-25-20-26-15-3-2-12(21)6-16(15)29-20/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,25,26).
What are the key properties of [3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone?
[3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone has a molecular weight of 423.44 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone is sourced from PubChem (CID 87267076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).