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

C16H20FN3OS3 — CID 8938995

IUPAC(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
SMILESCCCCSc1nnc(S[C@@H](C)C(=O)Nc2ccc(C)c(F)c2)s1
InChIInChI=1S/C16H20FN3OS3/c1-4-5-8-22-15-19-20-16(24-15)23-11(3)14(21)18-12-7-6-10(2)13(17)9-12/h6-7,9,11H,4-5,8H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyISOVPUSHFGBVQU-NSHDSACASA-N
MW385.56 g/mol
LogP5.00
Rot. Bonds8

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

(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide (PubChem CID 8938995) has the molecular formula C16H20FN3OS3 and a molecular weight of 385.56 g/mol. Its IUPAC name is (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
PubChem CID8938995
Molecular FormulaC16H20FN3OS3
Molecular Weight385.56 g/mol
Exact Mass385.08
IUPAC Name(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
SMILESCCCCSc1nnc(S[C@@H](C)C(=O)Nc2ccc(C)c(F)c2)s1
InChIInChI=1S/C16H20FN3OS3/c1-4-5-8-22-15-19-20-16(24-15)23-11(3)14(21)18-12-7-6-10(2)13(17)9-12/h6-7,9,11H,4-5,8H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyISOVPUSHFGBVQU-NSHDSACASA-N
XLogP5.00
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(3-fluoro-4-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888600
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 8938992
(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide
CID 8939030
(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 8939069
(2R)-N-(4-chlorophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7692366
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopentylpropanamide
CID 43030011
(2S)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 7883460
N-(1,3-benzodioxol-5-yl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 42976942
(2S)-N-(4-ethylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7557431
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 20896472
(2R)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7883564
(2R)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8939799

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide (CID 8938995) is (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide is CCCCSc1nnc(S[C@@H](C)C(=O)Nc2ccc(C)c(F)c2)s1.
What is the InChIKey of (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide?
The InChIKey is ISOVPUSHFGBVQU-NSHDSACASA-N. The full InChI is InChI=1S/C16H20FN3OS3/c1-4-5-8-22-15-19-20-16(24-15)23-11(3)14(21)18-12-7-6-10(2)13(17)9-12/h6-7,9,11H,4-5,8H2,1-3H3,(H,18,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide?
(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide has a molecular weight of 385.56 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide is sourced from PubChem (CID 8938995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).