(2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide

C22H19F3N4O3S2 — CID 23648293

IUPAC(2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)c2nc3ccccc3s2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C22H19F3N4O3S2/c23-22(24,25)18(14-6-2-1-3-7-14)27-16(19(30)29-21(13-26)10-11-21)12-34(31,32)20-28-15-8-4-5-9-17(15)33-20/h1-9,16,18,27H,10-12H2,(H,29,30)/t16-,18-/m0/s1
InChIKeyJRUMBBNIAMXSAG-WMZOPIPTSA-N
MW508.55 g/mol
LogP3.50
Rot. Bonds8

About (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide

(2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide (PubChem CID 23648293) has the molecular formula C22H19F3N4O3S2 and a molecular weight of 508.55 g/mol. Its IUPAC name is (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
PubChem CID23648293
Molecular FormulaC22H19F3N4O3S2
Molecular Weight508.55 g/mol
Exact Mass508.09
IUPAC Name(2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)c2nc3ccccc3s2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C22H19F3N4O3S2/c23-22(24,25)18(14-6-2-1-3-7-14)27-16(19(30)29-21(13-26)10-11-21)12-34(31,32)20-28-15-8-4-5-9-17(15)33-20/h1-9,16,18,27H,10-12H2,(H,29,30)/t16-,18-/m0/s1
InChIKeyJRUMBBNIAMXSAG-WMZOPIPTSA-N
XLogP3.50
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 132227197
US10173991, Example 608
CID 137375044
2-[6-(4-acetamidophenyl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
CID 89962258
US10173991, Example 511
CID 137375034
US10173991, Example 576
CID 137394665
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 2621084
(2R)-N-[2-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-5-(diaminomethylideneamino)-2-(2-phenylethylsulfonylamino)pentanamide
CID 9917846
N~2~-methyl-N~2~-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-N~1~-[3-(trifluoromethyl)phenyl]glycinamide
CID 16011739
2-{[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino}-N-(1-phenylethyl)acetamide
CID 16189369
(3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide
CID 44589985
(3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 44589986
(3R)-3-amino-4-(2-fluorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]butanamide
CID 44590127

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The IUPAC name of (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide (CID 23648293) is (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide.
What is the SMILES notation for (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The canonical SMILES for (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)c2nc3ccccc3s2)N[C@@H](c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The InChIKey is JRUMBBNIAMXSAG-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H19F3N4O3S2/c23-22(24,25)18(14-6-2-1-3-7-14)27-16(19(30)29-21(13-26)10-11-21)12-34(31,32)20-28-15-8-4-5-9-17(15)33-20/h1-9,16,18,27H,10-12H2,(H,29,30)/t16-,18-/m0/s1.
What are the key properties of (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
(2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide has a molecular weight of 508.55 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide is sourced from PubChem (CID 23648293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).