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

C21H19F4N3OS — CID 44628600

IUPAC[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](CNc3nc4ccc(F)cc4s3)C2)c1
InChIInChI=1S/C21H19F4N3OS/c1-12-2-4-16(21(23,24)25)15(8-12)19(29)28-7-6-13(11-28)10-26-20-27-17-5-3-14(22)9-18(17)30-20/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,26,27)/t13-/m0/s1
InChIKeyVLIMTOPVFPGGBW-ZDUSSCGKSA-N
MW437.46 g/mol
LogP5.34
Rot. Bonds4

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

[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone (PubChem CID 44628600) has the molecular formula C21H19F4N3OS and a molecular weight of 437.46 g/mol. Its IUPAC name is [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
PubChem CID44628600
Molecular FormulaC21H19F4N3OS
Molecular Weight437.46 g/mol
Exact Mass437.12
IUPAC Name[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](CNc3nc4ccc(F)cc4s3)C2)c1
InChIInChI=1S/C21H19F4N3OS/c1-12-2-4-16(21(23,24)25)15(8-12)19(29)28-7-6-13(11-28)10-26-20-27-17-5-3-14(22)9-18(17)30-20/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,26,27)/t13-/m0/s1
InChIKeyVLIMTOPVFPGGBW-ZDUSSCGKSA-N
XLogP5.34
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.46
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-Benzothiazol-2-YL)-4-tert-butylbenzamide
CID 722343
N-(1,3-Benzothiazol-2-YL)-1-naphthamide
CID 708647
(2-Fluorophenyl)-[5-[2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]methanone
CID 1450294
N-[3-(1,3-benzothiazol-2-ylamino)-3-oxopropyl]benzamide
CID 16310978
N-(4,6-Difluoro-1,3-benzothiazol-2-YL)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide hydrochloride
CID 24761847
N-[2-(Dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-YL)naphthalene-2-carboxamide hydrochloride
CID 24761888
N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2789377
N-(1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 790332
N-(1,3-benzothiazol-2-yl)-3-methylbenzamide
CID 822875
2-(cyclohexanecarboxamido)-N-(2-(naphthalen-2-ylmethylamino)ethyl)benzo[d]thiazole-6-carboxamide
CID 5274768
(2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 11698356
2-(3-Butyl-ureido)-benzothiazole-6-carboxylic acid (2,4,6-trimethyl-phenyl)-amide
CID 22634424

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone (CID 44628600) is [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone is Cc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](CNc3nc4ccc(F)cc4s3)C2)c1.
What is the InChIKey of [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is VLIMTOPVFPGGBW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19F4N3OS/c1-12-2-4-16(21(23,24)25)15(8-12)19(29)28-7-6-13(11-28)10-26-20-27-17-5-3-14(22)9-18(17)30-20/h2-5,8-9,13H,6-7,10-11H2,1H3,(H,26,27)/t13-/m0/s1.
What are the key properties of [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
[(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 437.46 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(6-fluoro-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 44628600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).