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

C20H19ClFN3OS — CID 44628682

IUPAC(2-chloro-5-methylphenyl)-[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(Cl)c(C(=O)N2CC[C@@H](CNc3nc4ccc(F)cc4s3)C2)c1
InChIInChI=1S/C20H19ClFN3OS/c1-12-2-4-16(21)15(8-12)19(26)25-7-6-13(11-25)10-23-20-24-17-5-3-14(22)9-18(17)27-20/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyAINLUCAXYRJOTA-ZDUSSCGKSA-N
MW403.91 g/mol
LogP4.97
Rot. Bonds4

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

(2-chloro-5-methylphenyl)-[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]methanone (PubChem CID 44628682) has the molecular formula C20H19ClFN3OS and a molecular weight of 403.91 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl)-[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl)-[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]methanone
PubChem CID44628682
Molecular FormulaC20H19ClFN3OS
Molecular Weight403.91 g/mol
Exact Mass403.09
IUPAC Name(2-chloro-5-methylphenyl)-[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]methanone
SMILESCc1ccc(Cl)c(C(=O)N2CC[C@@H](CNc3nc4ccc(F)cc4s3)C2)c1
InChIInChI=1S/C20H19ClFN3OS/c1-12-2-4-16(21)15(8-12)19(26)25-7-6-13(11-25)10-23-20-24-17-5-3-14(22)9-18(17)27-20/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyAINLUCAXYRJOTA-ZDUSSCGKSA-N
XLogP4.97
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-(3,4,5-trifluoro-2-methylphenyl)methanone
CID 87267076
[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 44628599
[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
CID 74834753
(2-chloro-5-methylphenyl)-[3-[[(6-chloroquinoxalin-2-yl)amino]methyl]pyrrolidin-1-yl]methanone
CID 67043276
[(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
N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 79142498
6-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1,3-benzothiazol-2-amine
CID 79142087
[5-methyl-2-(trifluoromethyl)phenyl]-[3-[[[7-(trifluoromethyl)quinoxalin-2-yl]amino]methyl]pyrrolidin-1-yl]methanone
CID 143823715
N-(6-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831705
[3-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
CID 89166717
(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

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl)-[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (2-chloro-5-methylphenyl)-[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]methanone (CID 44628682) is (2-chloro-5-methylphenyl)-[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-methylphenyl)-[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-methylphenyl)-[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]methanone is Cc1ccc(Cl)c(C(=O)N2CC[C@@H](CNc3nc4ccc(F)cc4s3)C2)c1.
What is the InChIKey of (2-chloro-5-methylphenyl)-[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is AINLUCAXYRJOTA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19ClFN3OS/c1-12-2-4-16(21)15(8-12)19(26)25-7-6-13(11-25)10-23-20-24-17-5-3-14(22)9-18(17)27-20/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (2-chloro-5-methylphenyl)-[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]methanone?
(2-chloro-5-methylphenyl)-[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 403.91 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl)-[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 44628682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).