N-[4-(1-adamantylmethyl)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide

C21H25N3OS2 — CID 166814742

IUPACN-[4-(1-adamantylmethyl)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nncs1)Nc1ccc(CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H25N3OS2/c25-19(12-26-20-24-22-13-27-20)23-18-3-1-14(2-4-18)8-21-9-15-5-16(10-21)7-17(6-15)11-21/h1-4,13,15-17H,5-12H2,(H,23,25)
InChIKeyGVAQRVKGNQFICW-UHFFFAOYSA-N
MW399.59 g/mol
LogP5.03
Rot. Bonds6

About N-[4-(1-adamantylmethyl)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide

N-[4-(1-adamantylmethyl)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (PubChem CID 166814742) has the molecular formula C21H25N3OS2 and a molecular weight of 399.59 g/mol. Its IUPAC name is N-[4-(1-adamantylmethyl)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[4-(1-adamantylmethyl)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
PubChem CID166814742
Molecular FormulaC21H25N3OS2
Molecular Weight399.59 g/mol
Exact Mass399.14
IUPAC NameN-[4-(1-adamantylmethyl)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nncs1)Nc1ccc(CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H25N3OS2/c25-19(12-26-20-24-22-13-27-20)23-18-3-1-14(2-4-18)8-21-9-15-5-16(10-21)7-17(6-15)11-21/h1-4,13,15-17H,5-12H2,(H,23,25)
InChIKeyGVAQRVKGNQFICW-UHFFFAOYSA-N
XLogP5.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.59
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3,4-thiadiazol-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 35987370
N,N-dimethyl-4-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]benzamide
CID 2532520
N-(4-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 4799847
N-(2-adamantyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 112786540
N-(3,5-dimethylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2532387
N-(3-fluoro-4-methylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2507663
N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 55920830
N-(3-methyl-4-pyrrolidin-1-ylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 22110936
N-(3-methylsulfanylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 7499720
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]adamantane-1-carboxamide
CID 3220514
N-(2-benzylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 7474594
N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 55852444

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantylmethyl)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-[4-(1-adamantylmethyl)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide (CID 166814742) is N-[4-(1-adamantylmethyl)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[4-(1-adamantylmethyl)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[4-(1-adamantylmethyl)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is O=C(CSc1nncs1)Nc1ccc(CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[4-(1-adamantylmethyl)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
The InChIKey is GVAQRVKGNQFICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS2/c25-19(12-26-20-24-22-13-27-20)23-18-3-1-14(2-4-18)8-21-9-15-5-16(10-21)7-17(6-15)11-21/h1-4,13,15-17H,5-12H2,(H,23,25).
What are the key properties of N-[4-(1-adamantylmethyl)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide?
N-[4-(1-adamantylmethyl)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide has a molecular weight of 399.59 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantylmethyl)phenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 166814742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).