(2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide

C17H16F3N5O3S2 — CID 70193513

IUPAC(2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)c2nncs2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C17H16F3N5O3S2/c18-17(19,20)13(11-4-2-1-3-5-11)23-12(14(26)24-16(9-21)6-7-16)8-30(27,28)15-25-22-10-29-15/h1-5,10,12-13,23H,6-8H2,(H,24,26)/t12-,13-/m0/s1
InChIKeyNBNMBWHGAPEBFI-STQMWFEESA-N
MW459.48 g/mol
LogP1.75
Rot. Bonds8

About (2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide

(2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide (PubChem CID 70193513) has the molecular formula C17H16F3N5O3S2 and a molecular weight of 459.48 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
PubChem CID70193513
Molecular FormulaC17H16F3N5O3S2
Molecular Weight459.48 g/mol
Exact Mass459.06
IUPAC Name(2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
SMILESN#CC1(NC(=O)[C@H](CS(=O)(=O)c2nncs2)N[C@@H](c2ccccc2)C(F)(F)F)CC1
InChIInChI=1S/C17H16F3N5O3S2/c18-17(19,20)13(11-4-2-1-3-5-11)23-12(14(26)24-16(9-21)6-7-16)8-30(27,28)15-25-22-10-29-15/h1-5,10,12-13,23H,6-8H2,(H,24,26)/t12-,13-/m0/s1
InChIKeyNBNMBWHGAPEBFI-STQMWFEESA-N
XLogP1.75
TPSA124.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-3-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 66972865
(2R)-N-(1-cyanocyclopropyl)-3-[(4-fluorophenyl)methylsulfonyl]-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide
CID 23648284
(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 23626706
(2R)-N-(1-cyanocyclopropyl)-3-methylsulfonyl-2-[[(1S)-2,2,2-trifluoro-1-(4-nitrophenyl)ethyl]amino]propanamide
CID 177381656
(2R)-3-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]-N-(1-cyanocyclopropyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11857964
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CID 142727456
N-(1-cyanocyclopropyl)-3-(2,2,2-trifluoroethylsulfonyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 75304222
(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 11155952
(2R)-N-(1-cyanocyclopropyl)-3-(pyridin-2-ylmethylsulfonyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 67547957
(2S)-N-(1-cyanocyclopropyl)-3-phenyl-2-[[(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethyl]amino]propanamide
CID 162650012
(2R)-N-(1-cyanocyclopropyl)-2-[[(1R)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]-3-(3,3,3-trifluoropropylsulfonyl)propanamide
CID 11858046
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152654

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The IUPAC name of (2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide (CID 70193513) is (2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide is N#CC1(NC(=O)[C@H](CS(=O)(=O)c2nncs2)N[C@@H](c2ccccc2)C(F)(F)F)CC1.
What is the InChIKey of (2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
The InChIKey is NBNMBWHGAPEBFI-STQMWFEESA-N. The full InChI is InChI=1S/C17H16F3N5O3S2/c18-17(19,20)13(11-4-2-1-3-5-11)23-12(14(26)24-16(9-21)6-7-16)8-30(27,28)15-25-22-10-29-15/h1-5,10,12-13,23H,6-8H2,(H,24,26)/t12-,13-/m0/s1.
What are the key properties of (2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide?
(2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide has a molecular weight of 459.48 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclopropyl)-3-(1,3,4-thiadiazol-2-ylsulfonyl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]propanamide is sourced from PubChem (CID 70193513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).