(2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide

C16H22N4OS2 — CID 41073533

IUPAC(2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)[C@H](C)Sc1nnc(NC(C)(C)C)s1
InChIInChI=1S/C16H22N4OS2/c1-10-8-6-7-9-12(10)17-13(21)11(2)22-15-20-19-14(23-15)18-16(3,4)5/h6-9,11H,1-5H3,(H,17,21)(H,18,19)/t11-/m0/s1
InChIKeyXJXQCUFOQCKGAG-NSHDSACASA-N
MW350.51 g/mol
LogP4.18
Rot. Bonds5

About (2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide

(2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide (PubChem CID 41073533) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is (2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide
PubChem CID41073533
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC Name(2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)[C@H](C)Sc1nnc(NC(C)(C)C)s1
InChIInChI=1S/C16H22N4OS2/c1-10-8-6-7-9-12(10)17-13(21)11(2)22-15-20-19-14(23-15)18-16(3,4)5/h6-9,11H,1-5H3,(H,17,21)(H,18,19)/t11-/m0/s1
InChIKeyXJXQCUFOQCKGAG-NSHDSACASA-N
XLogP4.18
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-acetylphenyl)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 18101416
N-(2,3-dimethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 86919102
(2S)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 7753997
(2R)-N-(4-ethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7753940
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 4814966
2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 60605149
(2R)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8868866
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 18101301
N-(2-methoxyphenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46626836
N-cyclopentyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3496244
(2S)-N-benzyl-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7376623
(2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8869369

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide (CID 41073533) is (2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(NC(C)(C)C)s1.
What is the InChIKey of (2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide?
The InChIKey is XJXQCUFOQCKGAG-NSHDSACASA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-10-8-6-7-9-12(10)17-13(21)11(2)22-15-20-19-14(23-15)18-16(3,4)5/h6-9,11H,1-5H3,(H,17,21)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide?
(2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide has a molecular weight of 350.51 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 41073533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).