2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C20H21N3OS3 — CID 16601397

IUPAC2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)c1ccc(CSc2nnc(SC(C(N)=O)c3ccccc3)s2)cc1
InChIInChI=1S/C20H21N3OS3/c1-13(2)15-10-8-14(9-11-15)12-25-19-22-23-20(27-19)26-17(18(21)24)16-6-4-3-5-7-16/h3-11,13,17H,12H2,1-2H3,(H2,21,24)
InChIKeyFPQJZFUYENRPPW-UHFFFAOYSA-N
MW415.61 g/mol
LogP5.27
Rot. Bonds8

About 2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 16601397) has the molecular formula C20H21N3OS3 and a molecular weight of 415.61 g/mol. Its IUPAC name is 2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID16601397
Molecular FormulaC20H21N3OS3
Molecular Weight415.61 g/mol
Exact Mass415.08
IUPAC Name2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)c1ccc(CSc2nnc(SC(C(N)=O)c3ccccc3)s2)cc1
InChIInChI=1S/C20H21N3OS3/c1-13(2)15-10-8-14(9-11-15)12-25-19-22-23-20(27-19)26-17(18(21)24)16-6-4-3-5-7-16/h3-11,13,17H,12H2,1-2H3,(H2,21,24)
InChIKeyFPQJZFUYENRPPW-UHFFFAOYSA-N
XLogP5.27
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.61
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanenitrile
CID 7847700
2-[2-(benzenesulfonyl)ethylsulfanyl]-5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 37145941
(2S)-2-[[5-[(R)-carboxy(phenyl)methyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-phenylacetic acid
CID 27153276
(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-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 26175383
N,N-dimethyl-3-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 55989183
cis-(1S,2R)-2-phenyl-N-[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
CID 11922985
2-[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345292
2-phenyl-5-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 33331375
(2S)-2-[[5-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 27765782
N'-[2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 16542559

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 16601397) is 2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(C)c1ccc(CSc2nnc(SC(C(N)=O)c3ccccc3)s2)cc1.
What is the InChIKey of 2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is FPQJZFUYENRPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS3/c1-13(2)15-10-8-14(9-11-15)12-25-19-22-23-20(27-19)26-17(18(21)24)16-6-4-3-5-7-16/h3-11,13,17H,12H2,1-2H3,(H2,21,24).
What are the key properties of 2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 415.61 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[[5-[(4-propan-2-ylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16601397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).