ethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate

C20H26N4O6S2 — CID 55671078

IUPACethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CC(C)CC(C)C2)c1
InChIInChI=1S/C20H26N4O6S2/c1-5-30-20(26)17-19(31-23-22-17)21-18(25)14-6-7-15(29-4)16(9-14)32(27,28)24-10-12(2)8-13(3)11-24/h6-7,9,12-13H,5,8,10-11H2,1-4H3,(H,21,25)
InChIKeyBHHPCFYULANVTQ-UHFFFAOYSA-N
MW482.58 g/mol
LogP2.64
Rot. Bonds7

About ethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate

ethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate (PubChem CID 55671078) has the molecular formula C20H26N4O6S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate
PubChem CID55671078
Molecular FormulaC20H26N4O6S2
Molecular Weight482.58 g/mol
Exact Mass482.13
IUPAC Nameethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CC(C)CC(C)C2)c1
InChIInChI=1S/C20H26N4O6S2/c1-5-30-20(26)17-19(31-23-22-17)21-18(25)14-6-7-15(29-4)16(9-14)32(27,28)24-10-12(2)8-13(3)11-24/h6-7,9,12-13H,5,8,10-11H2,1-4H3,(H,21,25)
InChIKeyBHHPCFYULANVTQ-UHFFFAOYSA-N
XLogP2.64
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethoxy-4-methoxybenzamide
CID 51279171
ethyl 5-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiadiazole-4-carboxylate
CID 55671146
3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-ethyl-6-methylphenyl)-4-methoxybenzamide
CID 26086684
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide
CID 46423752
N-(4-amino-3,5-dichlorophenyl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzamide
CID 55450949
N-[2-(dimethylamino)-2-oxoethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzamide
CID 55408650
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(5-fluoro-2-methylphenyl)-4-methoxybenzamide
CID 46520248
ethyl 5-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]thiadiazole-4-carboxylate
CID 55642731
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzamide
CID 167907390
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-prop-2-enylbenzamide
CID 51157554
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-(1-thiophen-2-ylpropyl)benzamide
CID 55908130
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoate
CID 43028404

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate (CID 55671078) is ethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate is CCOC(=O)c1nnsc1NC(=O)c1ccc(OC)c(S(=O)(=O)N2CC(C)CC(C)C2)c1.
What is the InChIKey of ethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate?
The InChIKey is BHHPCFYULANVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6S2/c1-5-30-20(26)17-19(31-23-22-17)21-18(25)14-6-7-15(29-4)16(9-14)32(27,28)24-10-12(2)8-13(3)11-24/h6-7,9,12-13H,5,8,10-11H2,1-4H3,(H,21,25).
What are the key properties of ethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate?
ethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzoyl]amino]thiadiazole-4-carboxylate is sourced from PubChem (CID 55671078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).