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

C17H23N3O3S3 — CID 8938992

IUPAC(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
SMILESCCCCSc1nnc(S[C@H](C)C(=O)Nc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C17H23N3O3S3/c1-5-6-9-24-16-19-20-17(26-16)25-11(2)15(21)18-12-7-8-13(22-3)14(10-12)23-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,21)/t11-/m1/s1
InChIKeyQNHSGSYKUVBBMI-LLVKDONJSA-N
MW413.59 g/mol
LogP4.57
Rot. Bonds10

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

(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide (PubChem CID 8938992) has the molecular formula C17H23N3O3S3 and a molecular weight of 413.59 g/mol. Its IUPAC name is (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
PubChem CID8938992
Molecular FormulaC17H23N3O3S3
Molecular Weight413.59 g/mol
Exact Mass413.09
IUPAC Name(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
SMILESCCCCSc1nnc(S[C@H](C)C(=O)Nc2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C17H23N3O3S3/c1-5-6-9-24-16-19-20-17(26-16)25-11(2)15(21)18-12-7-8-13(22-3)14(10-12)23-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,21)/t11-/m1/s1
InChIKeyQNHSGSYKUVBBMI-LLVKDONJSA-N
XLogP4.57
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 8939069
(2R)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 8939799
(2S)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)propanamide
CID 8939030
(2S)-N-(3,4-dimethoxyphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 8936643
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55375605
2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 17413151
(2R)-N-(4-chlorophenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7692366
(2S)-N-(3,4-dimethoxyphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 8943365
(2S)-N-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993441
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-cyclopentylpropanamide
CID 43030011
(2S)-N-(4-butylphenyl)-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 94027359

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide?
The IUPAC name of (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide (CID 8938992) is (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide?
The canonical SMILES for (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide is CCCCSc1nnc(S[C@H](C)C(=O)Nc2ccc(OC)c(OC)c2)s1.
What is the InChIKey of (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide?
The InChIKey is QNHSGSYKUVBBMI-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23N3O3S3/c1-5-6-9-24-16-19-20-17(26-16)25-11(2)15(21)18-12-7-8-13(22-3)14(10-12)23-4/h7-8,10-11H,5-6,9H2,1-4H3,(H,18,21)/t11-/m1/s1.
What are the key properties of (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide?
(2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide has a molecular weight of 413.59 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 8938992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).