N-methyl-3-oxo-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide

C16H20N4O2S2 — CID 5008345

IUPACN-methyl-3-oxo-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide
SMILESCNC(=O)C(Sc1nnc(Nc2ccc(C(C)C)cc2)s1)C(C)=O
InChIInChI=1S/C16H20N4O2S2/c1-9(2)11-5-7-12(8-6-11)18-15-19-20-16(24-15)23-13(10(3)21)14(22)17-4/h5-9,13H,1-4H3,(H,17,22)(H,18,19)
InChIKeyKHVUROJZSDEUSP-UHFFFAOYSA-N
MW364.50 g/mol
LogP3.20
Rot. Bonds7

About N-methyl-3-oxo-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide

N-methyl-3-oxo-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide (PubChem CID 5008345) has the molecular formula C16H20N4O2S2 and a molecular weight of 364.50 g/mol. Its IUPAC name is N-methyl-3-oxo-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide.

Molecular Properties

Compound NameN-methyl-3-oxo-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide
PubChem CID5008345
Molecular FormulaC16H20N4O2S2
Molecular Weight364.50 g/mol
Exact Mass364.10
IUPAC NameN-methyl-3-oxo-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide
SMILESCNC(=O)C(Sc1nnc(Nc2ccc(C(C)C)cc2)s1)C(C)=O
InChIInChI=1S/C16H20N4O2S2/c1-9(2)11-5-7-12(8-6-11)18-15-19-20-16(24-15)23-13(10(3)21)14(22)17-4/h5-9,13H,1-4H3,(H,17,22)(H,18,19)
InChIKeyKHVUROJZSDEUSP-UHFFFAOYSA-N
XLogP3.20
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754380
(2S)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754379
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8911443
N,N-dimethyl-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8911338
3-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentane-2,4-dione
CID 3511764
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2106088
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 4603468
(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7999866
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8911504
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7891281
1-(1-adamantyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7754356
1-(2-phenyl-1H-indol-3-yl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2467329

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-oxo-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide?
The IUPAC name of N-methyl-3-oxo-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide (CID 5008345) is N-methyl-3-oxo-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide.
What is the SMILES notation for N-methyl-3-oxo-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide?
The canonical SMILES for N-methyl-3-oxo-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide is CNC(=O)C(Sc1nnc(Nc2ccc(C(C)C)cc2)s1)C(C)=O.
What is the InChIKey of N-methyl-3-oxo-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide?
The InChIKey is KHVUROJZSDEUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S2/c1-9(2)11-5-7-12(8-6-11)18-15-19-20-16(24-15)23-13(10(3)21)14(22)17-4/h5-9,13H,1-4H3,(H,17,22)(H,18,19).
What are the key properties of N-methyl-3-oxo-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide?
N-methyl-3-oxo-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide has a molecular weight of 364.50 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-oxo-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide is sourced from PubChem (CID 5008345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).