2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

C18H26N4O3S3 — CID 133184813

IUPAC2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1cc(C)cc(N(C(C)C(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)c1
InChIInChI=1S/C18H26N4O3S3/c1-11(2)10-26-18-21-20-17(27-18)19-16(23)14(5)22(28(6,24)25)15-8-12(3)7-13(4)9-15/h7-9,11,14H,10H2,1-6H3,(H,19,20,23)
InChIKeyNHAWCSKLISQFFH-UHFFFAOYSA-N
MW442.63 g/mol
LogP3.70
Rot. Bonds8

About 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide

2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 133184813) has the molecular formula C18H26N4O3S3 and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID133184813
Molecular FormulaC18H26N4O3S3
Molecular Weight442.63 g/mol
Exact Mass442.12
IUPAC Name2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1cc(C)cc(N(C(C)C(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)c1
InChIInChI=1S/C18H26N4O3S3/c1-11(2)10-26-18-21-20-17(27-18)19-16(23)14(5)22(28(6,24)25)15-8-12(3)7-13(4)9-15/h7-9,11,14H,10H2,1-6H3,(H,19,20,23)
InChIKeyNHAWCSKLISQFFH-UHFFFAOYSA-N
XLogP3.70
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.70
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-(3,5-dichloro-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 133210380
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125054220
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100771895
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125064150
(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)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 100769129
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonylanilino)propanamide
CID 133162007
2-(4-methyl-N-methylsulfonylanilino)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133184349
2-(3-chloro-N-methylsulfonylanilino)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133210873
2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133210173
methyl 2-[[5-[2-(N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133251920

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide (CID 133184813) is 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is Cc1cc(C)cc(N(C(C)C(=O)Nc2nnc(SCC(C)C)s2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is NHAWCSKLISQFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S3/c1-11(2)10-26-18-21-20-17(27-18)19-16(23)14(5)22(28(6,24)25)15-8-12(3)7-13(4)9-15/h7-9,11,14H,10H2,1-6H3,(H,19,20,23).
What are the key properties of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide?
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 442.63 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 133184813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).