1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate

C17H19N4O3S2- — CID 2406744

IUPAC1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCc1cccc(Nc2nnc(SCC(=O)N3CCC(C(=O)[O-])CC3)s2)c1
InChIInChI=1S/C17H20N4O3S2/c1-11-3-2-4-13(9-11)18-16-19-20-17(26-16)25-10-14(22)21-7-5-12(6-8-21)15(23)24/h2-4,9,12H,5-8,10H2,1H3,(H,18,19)(H,23,24)/p-1
InChIKeyQVOAXPTULOVNQT-UHFFFAOYSA-M
MW391.50 g/mol
LogP1.67
Rot. Bonds6

About 1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate

1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 2406744) has the molecular formula C17H19N4O3S2- and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
PubChem CID2406744
Molecular FormulaC17H19N4O3S2-
Molecular Weight391.50 g/mol
Exact Mass391.09
IUPAC Name1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate
SMILESCc1cccc(Nc2nnc(SCC(=O)N3CCC(C(=O)[O-])CC3)s2)c1
InChIInChI=1S/C17H20N4O3S2/c1-11-3-2-4-13(9-11)18-16-19-20-17(26-16)25-10-14(22)21-7-5-12(6-8-21)15(23)24/h2-4,9,12H,5-8,10H2,1H3,(H,18,19)(H,23,24)/p-1
InChIKeyQVOAXPTULOVNQT-UHFFFAOYSA-M
XLogP1.67
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[(2R)-2-ethylpiperidin-1-yl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9221290
N-cyclopropyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7378189
2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 8674084
1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]imidazolidin-2-one
CID 9221235
1-(azepan-1-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8674048
1-(2,3-dihydroindol-1-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 5030734
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 2588039
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 46679652
N-(1-ethylpiperidin-4-yl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41377904
2-[[5-(3-bromoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 27189569
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39599961
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 4286808

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The IUPAC name of 1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate (CID 2406744) is 1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for 1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for 1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate is Cc1cccc(Nc2nnc(SCC(=O)N3CCC(C(=O)[O-])CC3)s2)c1.
What is the InChIKey of 1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
The InChIKey is QVOAXPTULOVNQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20N4O3S2/c1-11-3-2-4-13(9-11)18-16-19-20-17(26-16)25-10-14(22)21-7-5-12(6-8-21)15(23)24/h2-4,9,12H,5-8,10H2,1H3,(H,18,19)(H,23,24)/p-1.
What are the key properties of 1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate?
1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 391.50 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2406744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).