2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

C16H22N4O3S3 — CID 133160406

IUPAC2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(C(=O)Nc1nnc(SC(C)C)s1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C16H22N4O3S3/c1-5-13(20(26(4,22)23)12-9-7-6-8-10-12)14(21)17-15-18-19-16(25-15)24-11(2)3/h6-11,13H,5H2,1-4H3,(H,17,18,21)
InChIKeyBJQSNVCHVYQMDW-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.22
Rot. Bonds8

About 2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 133160406) has the molecular formula C16H22N4O3S3 and a molecular weight of 414.58 g/mol. Its IUPAC name is 2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID133160406
Molecular FormulaC16H22N4O3S3
Molecular Weight414.58 g/mol
Exact Mass414.09
IUPAC Name2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(C(=O)Nc1nnc(SC(C)C)s1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C16H22N4O3S3/c1-5-13(20(26(4,22)23)12-9-7-6-8-10-12)14(21)17-15-18-19-16(25-15)24-11(2)3/h6-11,13H,5H2,1-4H3,(H,17,18,21)
InChIKeyBJQSNVCHVYQMDW-UHFFFAOYSA-N
XLogP3.22
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133265087
2-(N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219233
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162007
2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133200061
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(N-methylsulfonylanilino)butanamide
CID 133229006
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100763363
2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133210173
(2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100763442
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133184704
methyl 2-[[5-[2-(N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133251920
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100542215
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133201517

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 133160406) is 2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is CCC(C(=O)Nc1nnc(SC(C)C)s1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is BJQSNVCHVYQMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S3/c1-5-13(20(26(4,22)23)12-9-7-6-8-10-12)14(21)17-15-18-19-16(25-15)24-11(2)3/h6-11,13H,5H2,1-4H3,(H,17,18,21).
What are the key properties of 2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 414.58 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 133160406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).