2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C16H22N4O5S3 — CID 100751769

IUPAC2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)s1
InChIInChI=1S/C16H22N4O5S3/c1-5-8-26-16-19-18-15(27-16)17-14(21)10-20(28(4,22)23)12-9-11(24-2)6-7-13(12)25-3/h6-7,9H,5,8,10H2,1-4H3,(H,17,18,21)
InChIKeyMKEMYEIMHZZALV-UHFFFAOYSA-N
MW446.58 g/mol
LogP2.46
Rot. Bonds10

About 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 100751769) has the molecular formula C16H22N4O5S3 and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID100751769
Molecular FormulaC16H22N4O5S3
Molecular Weight446.58 g/mol
Exact Mass446.08
IUPAC Name2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)s1
InChIInChI=1S/C16H22N4O5S3/c1-5-8-26-16-19-18-15(27-16)17-14(21)10-20(28(4,22)23)12-9-11(24-2)6-7-13(12)25-3/h6-7,9H,5,8,10H2,1-4H3,(H,17,18,21)
InChIKeyMKEMYEIMHZZALV-UHFFFAOYSA-N
XLogP2.46
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 100560440
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100753810
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2-methoxy-N-methylsulfonylanilino)acetamide
CID 100722218
2-(N-methylsulfonyl-4-propan-2-ylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 100666651
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(4-methylphenyl)acetamide
CID 1099912
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 100593034
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)acetamide
CID 1298122
(2R)-2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 125060426
N-(2,4-difluorophenyl)-2-(2,5-dimethoxy-N-methylsulfonylanilino)acetamide
CID 1290557
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(2,4-dimethylpentan-3-yl)acetamide
CID 4659789
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2,5-dimethoxyphenyl)acetamide
CID 998403
3-fluoro-4-methoxy-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100615854

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 100751769) is 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCCSc1nnc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)s1.
What is the InChIKey of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is MKEMYEIMHZZALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O5S3/c1-5-8-26-16-19-18-15(27-16)17-14(21)10-20(28(4,22)23)12-9-11(24-2)6-7-13(12)25-3/h6-7,9H,5,8,10H2,1-4H3,(H,17,18,21).
What are the key properties of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 446.58 g/mol, XLogP of 2.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 100751769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).