2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

C15H20N4O3S3 — CID 133200061

IUPAC2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(C(=O)Nc1nnc(SC)s1)N(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C15H20N4O3S3/c1-5-12(13(20)16-14-17-18-15(23-3)24-14)19(25(4,21)22)11-8-6-7-10(2)9-11/h6-9,12H,5H2,1-4H3,(H,16,17,20)
InChIKeyHFUFLDHSMCBWKH-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.75
Rot. Bonds7

About 2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 133200061) has the molecular formula C15H20N4O3S3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID133200061
Molecular FormulaC15H20N4O3S3
Molecular Weight400.55 g/mol
Exact Mass400.07
IUPAC Name2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(C(=O)Nc1nnc(SC)s1)N(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C15H20N4O3S3/c1-5-12(13(20)16-14-17-18-15(23-3)24-14)19(25(4,21)22)11-8-6-7-10(2)9-11/h6-9,12H,5H2,1-4H3,(H,16,17,20)
InChIKeyHFUFLDHSMCBWKH-UHFFFAOYSA-N
XLogP2.75
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.75
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

(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(3-methyl-N-methylsulfonylanilino)butanamide
CID 100768198
2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133160406
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133184704
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133265131
(2S)-2-(3-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100727906
(2R)-2-(3-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100727893
(2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100763442
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133265087
2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133184349
2-(N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133219233
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100680367
methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210313

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 133200061) is 2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is CCC(C(=O)Nc1nnc(SC)s1)N(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is HFUFLDHSMCBWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S3/c1-5-12(13(20)16-14-17-18-15(23-3)24-14)19(25(4,21)22)11-8-6-7-10(2)9-11/h6-9,12H,5H2,1-4H3,(H,16,17,20).
What are the key properties of 2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 400.55 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 133200061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).