(2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C21H20F3N5O4S3 — CID 90663072

IUPAC(2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C21H20F3N5O4S3/c1-12(17(30)26-19-27-28-20(34)35-19)25-18(31)16(10-13-6-3-2-4-7-13)29-36(32,33)15-9-5-8-14(11-15)21(22,23)24/h2-9,11-12,16,29H,10H2,1H3,(H,25,31)(H,28,34)(H,26,27,30)/t12-,16-/m0/s1
InChIKeyOMBKWZNZMXWHMG-LRDDRELGSA-N
MW559.62 g/mol
LogP3.25
Rot. Bonds9

About (2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

(2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 90663072) has the molecular formula C21H20F3N5O4S3 and a molecular weight of 559.62 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID90663072
Molecular FormulaC21H20F3N5O4S3
Molecular Weight559.62 g/mol
Exact Mass559.06
IUPAC Name(2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C21H20F3N5O4S3/c1-12(17(30)26-19-27-28-20(34)35-19)25-18(31)16(10-13-6-3-2-4-7-13)29-36(32,33)15-9-5-8-14(11-15)21(22,23)24/h2-9,11-12,16,29H,10H2,1H3,(H,25,31)(H,28,34)(H,26,27,30)/t12-,16-/m0/s1
InChIKeyOMBKWZNZMXWHMG-LRDDRELGSA-N
XLogP3.25
TPSA133.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.62
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 90663072) is (2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1n[nH]c(=S)s1.
What is the InChIKey of (2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is OMBKWZNZMXWHMG-LRDDRELGSA-N. The full InChI is InChI=1S/C21H20F3N5O4S3/c1-12(17(30)26-19-27-28-20(34)35-19)25-18(31)16(10-13-6-3-2-4-7-13)29-36(32,33)15-9-5-8-14(11-15)21(22,23)24/h2-9,11-12,16,29H,10H2,1H3,(H,25,31)(H,28,34)(H,26,27,30)/t12-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
(2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 559.62 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 90663072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).