4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

C18H24N4O3S3 — CID 100570876

IUPAC4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESC=CCSc1nnc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)s1
InChIInChI=1S/C18H24N4O3S3/c1-5-12-26-18-21-20-17(27-18)19-16(23)10-7-11-22(28(4,24)25)15-9-6-8-13(2)14(15)3/h5-6,8-9H,1,7,10-12H2,2-4H3,(H,19,20,23)
InChIKeyPRDWYFJPLJWZHX-UHFFFAOYSA-N
MW440.62 g/mol
LogP3.62
Rot. Bonds10

About 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide

4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 100570876) has the molecular formula C18H24N4O3S3 and a molecular weight of 440.62 g/mol. Its IUPAC name is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID100570876
Molecular FormulaC18H24N4O3S3
Molecular Weight440.62 g/mol
Exact Mass440.10
IUPAC Name4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESC=CCSc1nnc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)s1
InChIInChI=1S/C18H24N4O3S3/c1-5-12-26-18-21-20-17(27-18)19-16(23)10-7-11-22(28(4,24)25)15-9-6-8-13(2)14(15)3/h5-6,8-9H,1,7,10-12H2,2-4H3,(H,19,20,23)
InChIKeyPRDWYFJPLJWZHX-UHFFFAOYSA-N
XLogP3.62
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100654975
4-(2-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100757486
methyl 2-[[5-[4-(2-ethoxy-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100552200
4-(2-ethoxy-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100741089
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100764146
2-(4-ethoxy-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100719302
N-(3,4-dimethoxyphenyl)-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 53286543
4-phenoxy-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8697412
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[4-(phenylsulfanylmethyl)phenyl]butanamide
CID 100666261
N-[3-(dimethylamino)propyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 100727714
(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

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide (CID 100570876) is 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is C=CCSc1nnc(NC(=O)CCCN(c2cccc(C)c2C)S(C)(=O)=O)s1.
What is the InChIKey of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is PRDWYFJPLJWZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S3/c1-5-12-26-18-21-20-17(27-18)19-16(23)10-7-11-22(28(4,24)25)15-9-6-8-13(2)14(15)3/h5-6,8-9H,1,7,10-12H2,2-4H3,(H,19,20,23).
What are the key properties of 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide?
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 440.62 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 100570876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).