(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide

C19H17N5OS2 — CID 9327339

IUPAC(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
SMILESC[C@@H](Sc1nnc(NCc2ccccc2)s1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H17N5OS2/c1-13(17(25)22-16-10-6-5-9-15(16)11-20)26-19-24-23-18(27-19)21-12-14-7-3-2-4-8-14/h2-10,13H,12H2,1H3,(H,21,23)(H,22,25)/t13-/m1/s1
InChIKeyDITBSWBMGSHMBS-CYBMUJFWSA-N
MW395.51 g/mol
LogP4.14
Rot. Bonds7

About (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide

(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide (PubChem CID 9327339) has the molecular formula C19H17N5OS2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
PubChem CID9327339
Molecular FormulaC19H17N5OS2
Molecular Weight395.51 g/mol
Exact Mass395.09
IUPAC Name(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
SMILESC[C@@H](Sc1nnc(NCc2ccccc2)s1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C19H17N5OS2/c1-13(17(25)22-16-10-6-5-9-15(16)11-20)26-19-24-23-18(27-19)21-12-14-7-3-2-4-8-14/h2-10,13H,12H2,1H3,(H,21,23)(H,22,25)/t13-/m1/s1
InChIKeyDITBSWBMGSHMBS-CYBMUJFWSA-N
XLogP4.14
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 7855252
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2473661
(2S)-N-(2-cyanophenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9478225
(2R)-N-(2-cyanophenyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9220790
(2R)-N-(2-cyanophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9221347
(2S)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide
CID 7883556
N-(2-acetylphenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46646695
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 9327334
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 2473670
(2R)-N-(2-cyanophenyl)-2-phenylsulfanylpropanamide
CID 2501567
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24519689
2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 60605149

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide?
The IUPAC name of (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide (CID 9327339) is (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide?
The canonical SMILES for (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide is C[C@@H](Sc1nnc(NCc2ccccc2)s1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide?
The InChIKey is DITBSWBMGSHMBS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17N5OS2/c1-13(17(25)22-16-10-6-5-9-15(16)11-20)26-19-24-23-18(27-19)21-12-14-7-3-2-4-8-14/h2-10,13H,12H2,1H3,(H,21,23)(H,22,25)/t13-/m1/s1.
What are the key properties of (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide?
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide has a molecular weight of 395.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)propanamide is sourced from PubChem (CID 9327339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).