(2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

C14H17N3OS3 — CID 7557431

IUPAC(2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)Sc2nnc(SC)s2)cc1
InChIInChI=1S/C14H17N3OS3/c1-4-10-5-7-11(8-6-10)15-12(18)9(2)20-14-17-16-13(19-3)21-14/h5-9H,4H2,1-3H3,(H,15,18)/t9-/m0/s1
InChIKeyQXLLLOPYXIPDKO-VIFPVBQESA-N
MW339.51 g/mol
LogP3.94
Rot. Bonds6

About (2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide

(2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (PubChem CID 7557431) has the molecular formula C14H17N3OS3 and a molecular weight of 339.51 g/mol. Its IUPAC name is (2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
PubChem CID7557431
Molecular FormulaC14H17N3OS3
Molecular Weight339.51 g/mol
Exact Mass339.05
IUPAC Name(2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
SMILESCCc1ccc(NC(=O)[C@H](C)Sc2nnc(SC)s2)cc1
InChIInChI=1S/C14H17N3OS3/c1-4-10-5-7-11(8-6-10)15-12(18)9(2)20-14-17-16-13(19-3)21-14/h5-9H,4H2,1-3H3,(H,15,18)/t9-/m0/s1
InChIKeyQXLLLOPYXIPDKO-VIFPVBQESA-N
XLogP3.94
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 8632160
(2R)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
CID 7820525
(2S)-N-(4-chlorophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7820552
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 46626705
N-(4-ethylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16516140
(2S)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 2581707
N-(4-chlorophenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 3879773
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 2433012
(2R)-N-(4-ethylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7753940
(2S)-N-(3-fluoro-4-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888600
(2R)-N-(4-chlorophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7692366
(2S)-N-(4-ethylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7499741

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide (CID 7557431) is (2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is CCc1ccc(NC(=O)[C@H](C)Sc2nnc(SC)s2)cc1.
What is the InChIKey of (2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
The InChIKey is QXLLLOPYXIPDKO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17N3OS3/c1-4-10-5-7-11(8-6-10)15-12(18)9(2)20-14-17-16-13(19-3)21-14/h5-9H,4H2,1-3H3,(H,15,18)/t9-/m0/s1.
What are the key properties of (2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide?
(2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide has a molecular weight of 339.51 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 7557431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).