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

C18H26N4O4S3 — CID 133210173

IUPAC2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(C(=O)Nc1nnc(SCC(C)C)s1)N(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C18H26N4O4S3/c1-6-15(16(23)19-17-20-21-18(28-17)27-11-12(2)3)22(29(5,24)25)13-7-9-14(26-4)10-8-13/h7-10,12,15H,6,11H2,1-5H3,(H,19,20,23)
InChIKeyYRRBAYKCOPQTBW-UHFFFAOYSA-N
MW458.63 g/mol
LogP3.48
Rot. Bonds10

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

2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 133210173) has the molecular formula C18H26N4O4S3 and a molecular weight of 458.63 g/mol. Its IUPAC name is 2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID133210173
Molecular FormulaC18H26N4O4S3
Molecular Weight458.63 g/mol
Exact Mass458.11
IUPAC Name2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(C(=O)Nc1nnc(SCC(C)C)s1)N(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C18H26N4O4S3/c1-6-15(16(23)19-17-20-21-18(28-17)27-11-12(2)3)22(29(5,24)25)13-7-9-14(26-4)10-8-13/h7-10,12,15H,6,11H2,1-5H3,(H,19,20,23)
InChIKeyYRRBAYKCOPQTBW-UHFFFAOYSA-N
XLogP3.48
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125054220
methyl 2-[[5-[[(2R)-2-(4-methoxy-N-methylsulfonylanilino)propanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100541037
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 125064150
(2S)-N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100763442
2-(N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133160406
methyl 2-[[5-[2-(3,4-dichloro-N-methylsulfonylanilino)butanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133210313
methyl 2-[[5-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133160253
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133202361
(2R)-2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100574838
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 133265087
(2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)propanamide
CID 100545757
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 125064190

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 133210173) is 2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide is CCC(C(=O)Nc1nnc(SCC(C)C)s1)N(c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of 2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is YRRBAYKCOPQTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S3/c1-6-15(16(23)19-17-20-21-18(28-17)27-11-12(2)3)22(29(5,24)25)13-7-9-14(26-4)10-8-13/h7-10,12,15H,6,11H2,1-5H3,(H,19,20,23).
What are the key properties of 2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide?
2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 458.63 g/mol, XLogP of 3.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-methylsulfonylanilino)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 133210173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).