(2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide

C23H22N6O4S3 — CID 90663081

IUPAC(2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12)C(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C23H22N6O4S3/c1-14(20(30)26-22-27-28-23(34)35-22)25-21(31)17(13-15-7-3-2-4-8-15)29-36(32,33)18-11-5-9-16-10-6-12-24-19(16)18/h2-12,14,17,29H,13H2,1H3,(H,25,31)(H,28,34)(H,26,27,30)/t14-,17-/m0/s1
InChIKeyPNEADTFJKOWMPK-YOEHRIQHSA-N
MW542.67 g/mol
LogP2.78
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-(quinolin-8-ylsulfonylamino)propanamide

(2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide (PubChem CID 90663081) has the molecular formula C23H22N6O4S3 and a molecular weight of 542.67 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-(quinolin-8-ylsulfonylamino)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-(quinolin-8-ylsulfonylamino)propanamide
PubChem CID90663081
Molecular FormulaC23H22N6O4S3
Molecular Weight542.67 g/mol
Exact Mass542.09
IUPAC Name(2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12)C(=O)Nc1n[nH]c(=S)s1
InChIInChI=1S/C23H22N6O4S3/c1-14(20(30)26-22-27-28-23(34)35-22)25-21(31)17(13-15-7-3-2-4-8-15)29-36(32,33)18-11-5-9-16-10-6-12-24-19(16)18/h2-12,14,17,29H,13H2,1H3,(H,25,31)(H,28,34)(H,26,27,30)/t14-,17-/m0/s1
InChIKeyPNEADTFJKOWMPK-YOEHRIQHSA-N
XLogP2.78
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide with MolForge

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Related Compounds

3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(quinolin-8-ylsulfonylamino)propanamide
CID 42662381
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanoyl]amino]butyl]boronic acid
CID 24861288
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 42758232
N-(4-ethylphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide;N-(4-methylphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 159796382
N-[(2,5-dimethylphenyl)methyl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950534
(2S,3R)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(quinolin-8-ylsulfonylamino)pentanamide
CID 93100762
N-methyl-N-(3-methylphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950529
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]butan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 154134398
N-ethyl-N-(4-methoxyphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950537
N-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-oxo-3-phenylpropan-2-yl]quinoline-8-sulfonamide
CID 20950520
methyl (2R)-2-phenyl-2-(quinolin-8-ylsulfonylamino)acetate
CID 74225728
(2S)-2-(quinolin-8-ylsulfonylamino)butanediamide
CID 70062047

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-(quinolin-8-ylsulfonylamino)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-(quinolin-8-ylsulfonylamino)propanamide (CID 90663081) is (2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)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-(quinolin-8-ylsulfonylamino)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-(quinolin-8-ylsulfonylamino)propanamide is C[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2cccnc12)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-(quinolin-8-ylsulfonylamino)propanamide?
The InChIKey is PNEADTFJKOWMPK-YOEHRIQHSA-N. The full InChI is InChI=1S/C23H22N6O4S3/c1-14(20(30)26-22-27-28-23(34)35-22)25-21(31)17(13-15-7-3-2-4-8-15)29-36(32,33)18-11-5-9-16-10-6-12-24-19(16)18/h2-12,14,17,29H,13H2,1H3,(H,25,31)(H,28,34)(H,26,27,30)/t14-,17-/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-(quinolin-8-ylsulfonylamino)propanamide?
(2S)-N-[(2S)-1-oxo-1-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]propan-2-yl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide has a molecular weight of 542.67 g/mol, XLogP of 2.78, 9 rotatable bonds, 4 hydrogen bond donors, and 8 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-(quinolin-8-ylsulfonylamino)propanamide is sourced from PubChem (CID 90663081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).