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

C16H20ClN3OS3 — CID 8939030

IUPAC(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide
SMILESCCCCSc1nnc(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)s1
InChIInChI=1S/C16H20ClN3OS3/c1-4-5-8-22-15-19-20-16(24-15)23-11(3)14(21)18-13-9-12(17)7-6-10(13)2/h6-7,9,11H,4-5,8H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyYXURWCOFQGCYBO-NSHDSACASA-N
MW402.01 g/mol
LogP5.51
Rot. Bonds8

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

(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide (PubChem CID 8939030) has the molecular formula C16H20ClN3OS3 and a molecular weight of 402.01 g/mol. Its IUPAC name is (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide
PubChem CID8939030
Molecular FormulaC16H20ClN3OS3
Molecular Weight402.01 g/mol
Exact Mass401.05
IUPAC Name(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide
SMILESCCCCSc1nnc(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)s1
InChIInChI=1S/C16H20ClN3OS3/c1-4-5-8-22-15-19-20-16(24-15)23-11(3)14(21)18-13-9-12(17)7-6-10(13)2/h6-7,9,11H,4-5,8H2,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyYXURWCOFQGCYBO-NSHDSACASA-N
XLogP5.51
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.01
LogP ≤ 55.51
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)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 8938995
N-(5-chloro-2-methylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 46622670
N-(2,5-dimethylphenyl)-2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46624646
N-(5-chloro-2-methylphenyl)-2-[[5-(4-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24519534
(2R)-N-(4-chlorophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7692366
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 8938992
(2R)-N-(2,5-dichlorophenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8910854
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 55421372
(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 8939069
N-(3-chloro-2-methylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 84877731
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 2488389
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 881396

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide (CID 8939030) is (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide is CCCCSc1nnc(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)s1.
What is the InChIKey of (2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide?
The InChIKey is YXURWCOFQGCYBO-NSHDSACASA-N. The full InChI is InChI=1S/C16H20ClN3OS3/c1-4-5-8-22-15-19-20-16(24-15)23-11(3)14(21)18-13-9-12(17)7-6-10(13)2/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-(5-chloro-2-methylphenyl)propanamide?
(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide has a molecular weight of 402.01 g/mol, XLogP of 5.51, 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-(5-chloro-2-methylphenyl)propanamide is sourced from PubChem (CID 8939030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).