2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide

C16H21N3O3S3 — CID 7898043

IUPAC2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
SMILESCOC[C@H](C)NC(=O)CSc1nnc(SCc2ccc(OC)cc2)s1
InChIInChI=1S/C16H21N3O3S3/c1-11(8-21-2)17-14(20)10-24-16-19-18-15(25-16)23-9-12-4-6-13(22-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,17,20)/t11-/m0/s1
InChIKeyOIPJAWLBQCEJQK-NSHDSACASA-N
MW399.56 g/mol
LogP3.08
Rot. Bonds10

About 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide

2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide (PubChem CID 7898043) has the molecular formula C16H21N3O3S3 and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
PubChem CID7898043
Molecular FormulaC16H21N3O3S3
Molecular Weight399.56 g/mol
Exact Mass399.07
IUPAC Name2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
SMILESCOC[C@H](C)NC(=O)CSc1nnc(SCc2ccc(OC)cc2)s1
InChIInChI=1S/C16H21N3O3S3/c1-11(8-21-2)17-14(20)10-24-16-19-18-15(25-16)23-9-12-4-6-13(22-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,17,20)/t11-/m0/s1
InChIKeyOIPJAWLBQCEJQK-NSHDSACASA-N
XLogP3.08
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide with MolForge

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Related Compounds

2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 7820144
(2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557382
(2R)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557383
N-[(2R)-butan-2-yl]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2682416
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 41433052
N-cyclopentyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7820236
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 47111449
N-cycloheptyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7898049
(2R)-N-tert-butyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8852308
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 55400861
(2S)-N-cyclopropyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557388
(2R)-N-cyclopropyl-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557391

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide?
The IUPAC name of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide (CID 7898043) is 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide.
What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide?
The canonical SMILES for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide is COC[C@H](C)NC(=O)CSc1nnc(SCc2ccc(OC)cc2)s1.
What is the InChIKey of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide?
The InChIKey is OIPJAWLBQCEJQK-NSHDSACASA-N. The full InChI is InChI=1S/C16H21N3O3S3/c1-11(8-21-2)17-14(20)10-24-16-19-18-15(25-16)23-9-12-4-6-13(22-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,17,20)/t11-/m0/s1.
What are the key properties of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide?
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide has a molecular weight of 399.56 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide is sourced from PubChem (CID 7898043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).