N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide

C20H21N3O2S2 — CID 16549548

IUPACN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)Nc2nnc(SCc3ccccc3)s2)c1
InChIInChI=1S/C20H21N3O2S2/c1-15-7-5-10-17(13-15)25-12-6-11-18(24)21-19-22-23-20(27-19)26-14-16-8-3-2-4-9-16/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,21,22,24)
InChIKeyVRUUPXGAQRJRBJ-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.94
Rot. Bonds9

About N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide (PubChem CID 16549548) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide
PubChem CID16549548
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC NameN-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)Nc2nnc(SCc3ccccc3)s2)c1
InChIInChI=1S/C20H21N3O2S2/c1-15-7-5-10-17(13-15)25-12-6-11-18(24)21-19-22-23-20(27-19)26-14-16-8-3-2-4-9-16/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,21,22,24)
InChIKeyVRUUPXGAQRJRBJ-UHFFFAOYSA-N
XLogP4.94
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methylphenoxy)propanamide
CID 8800594
2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4119585
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)benzamide
CID 16651015
N-[5-[(4-cyanophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(3-methylphenoxy)acetamide
CID 8912733
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8697412
2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697645
2-(4-methoxyphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 19114727
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide
CID 100636314
2-(4-bromophenoxy)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 18864397
(E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 18864408
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 8800644
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
CID 37027667

Frequently Asked Questions

What is the IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide?
The IUPAC name of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide (CID 16549548) is N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide.
What is the SMILES notation for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide?
The canonical SMILES for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide is Cc1cccc(OCCCC(=O)Nc2nnc(SCc3ccccc3)s2)c1.
What is the InChIKey of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide?
The InChIKey is VRUUPXGAQRJRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-15-7-5-10-17(13-15)25-12-6-11-18(24)21-19-22-23-20(27-19)26-14-16-8-3-2-4-9-16/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,21,22,24).
What are the key properties of N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide?
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide has a molecular weight of 399.54 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3-methylphenoxy)butanamide is sourced from PubChem (CID 16549548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).