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

C14H18N4O3S3 — CID 133184349

IUPAC2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCSc1nnc(NC(=O)C(C)N(c2ccc(C)cc2)S(C)(=O)=O)s1
InChIInChI=1S/C14H18N4O3S3/c1-9-5-7-11(8-6-9)18(24(4,20)21)10(2)12(19)15-13-16-17-14(22-3)23-13/h5-8,10H,1-4H3,(H,15,16,19)
InChIKeyCWMDENIFNXSHCP-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.36
Rot. Bonds6

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

2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 133184349) has the molecular formula C14H18N4O3S3 and a molecular weight of 386.52 g/mol. Its IUPAC name is 2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID133184349
Molecular FormulaC14H18N4O3S3
Molecular Weight386.52 g/mol
Exact Mass386.05
IUPAC Name2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCSc1nnc(NC(=O)C(C)N(c2ccc(C)cc2)S(C)(=O)=O)s1
InChIInChI=1S/C14H18N4O3S3/c1-9-5-7-11(8-6-9)18(24(4,20)21)10(2)12(19)15-13-16-17-14(22-3)23-13/h5-8,10H,1-4H3,(H,15,16,19)
InChIKeyCWMDENIFNXSHCP-UHFFFAOYSA-N
XLogP2.36
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.36
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

(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100763363
(2R)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 125052050
2-(4-fluoro-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133167606
(2R)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 100742139
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162007
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133184813
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125053632
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125054220
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125054881
2-(3-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133200061
methyl 2-[[5-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100541037
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-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 133184349) is 2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is CSc1nnc(NC(=O)C(C)N(c2ccc(C)cc2)S(C)(=O)=O)s1.
What is the InChIKey of 2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is CWMDENIFNXSHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S3/c1-9-5-7-11(8-6-9)18(24(4,20)21)10(2)12(19)15-13-16-17-14(22-3)23-13/h5-8,10H,1-4H3,(H,15,16,19).
What are the key properties of 2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 386.52 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 133184349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).