methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C18H22N4O6S3 — CID 133185138

IUPACmethyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)s1
InChIInChI=1S/C18H22N4O6S3/c1-27-13-5-7-14(8-6-13)31(25,26)22-9-3-4-12(10-22)16(24)19-17-20-21-18(30-17)29-11-15(23)28-2/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,20,24)
InChIKeyUBQBLGHNMYPKED-UHFFFAOYSA-N
MW486.60 g/mol
LogP1.85
Rot. Bonds8

About methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 133185138) has the molecular formula C18H22N4O6S3 and a molecular weight of 486.60 g/mol. Its IUPAC name is methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID133185138
Molecular FormulaC18H22N4O6S3
Molecular Weight486.60 g/mol
Exact Mass486.07
IUPAC Namemethyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)s1
InChIInChI=1S/C18H22N4O6S3/c1-27-13-5-7-14(8-6-13)31(25,26)22-9-3-4-12(10-22)16(24)19-17-20-21-18(30-17)29-11-15(23)28-2/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,20,24)
InChIKeyUBQBLGHNMYPKED-UHFFFAOYSA-N
XLogP1.85
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[5-[[1-[(2,6-dichlorophenyl)methylsulfonyl]piperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 133178587
1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133189618
(3S)-1-(4-chlorophenyl)sulfonyl-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 100677788
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829248
1-(4-fluorophenyl)sulfonyl-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 55414484
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 133231097
1-(4-methoxyphenyl)sulfonyl-N-(4-propan-2-yl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 46632633
1-(4-methoxyphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16829109
(3S)-1-(4-chlorophenyl)sulfonyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 100677845
methyl 2-[[5-[[(2R)-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 100764679
1-(benzenesulfonyl)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133167934
(3S)-N-(4-acetamidophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1081635

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 133185138) is methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(OC)cc3)C2)s1.
What is the InChIKey of methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is UBQBLGHNMYPKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S3/c1-27-13-5-7-14(8-6-13)31(25,26)22-9-3-4-12(10-22)16(24)19-17-20-21-18(30-17)29-11-15(23)28-2/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,20,24).
What are the key properties of methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 486.60 g/mol, XLogP of 1.85, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[1-(4-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 133185138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).