(3R,5S)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide

C23H34N6O7S — CID 134553237

IUPAC(3R,5S)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide
SMILESC=C(OC)/C(=C(\CC)OC)n1c(NS(=O)(=O)[C@@H]2C[C@H](O)CN(C(=O)N(C)C)C2)nnc1-c1ccc(C)o1
InChIInChI=1S/C23H34N6O7S/c1-8-18(35-7)20(15(3)34-6)29-21(19-10-9-14(2)36-19)24-25-22(29)26-37(32,33)17-11-16(30)12-28(13-17)23(31)27(4)5/h9-10,16-17,30H,3,8,11-13H2,1-2,4-7H3,(H,25,26)/b20-18-/t16-,17+/m0/s1
InChIKeyHEPCKQZZHZCTOA-VDNWDLKOSA-N
MW538.63 g/mol
LogP2.09
Rot. Bonds9

About (3R,5S)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide

(3R,5S)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 134553237) has the molecular formula C23H34N6O7S and a molecular weight of 538.63 g/mol. Its IUPAC name is (3R,5S)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide
PubChem CID134553237
Molecular FormulaC23H34N6O7S
Molecular Weight538.63 g/mol
Exact Mass538.22
IUPAC Name(3R,5S)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide
SMILESC=C(OC)/C(=C(\CC)OC)n1c(NS(=O)(=O)[C@@H]2C[C@H](O)CN(C(=O)N(C)C)C2)nnc1-c1ccc(C)o1
InChIInChI=1S/C23H34N6O7S/c1-8-18(35-7)20(15(3)34-6)29-21(19-10-9-14(2)36-19)24-25-22(29)26-37(32,33)17-11-16(30)12-28(13-17)23(31)27(4)5/h9-10,16-17,30H,3,8,11-13H2,1-2,4-7H3,(H,25,26)/b20-18-/t16-,17+/m0/s1
InChIKeyHEPCKQZZHZCTOA-VDNWDLKOSA-N
XLogP2.09
TPSA152.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3R,5S)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-(ethylsulfonyl)-3-(2-furyl)-1H-1,2,4-triazol-5-amine
CID 828748
2-(4-Ethyl-5-furan-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(2-methyl-piperidin-1-yl)-ethanone
CID 3149090
US10736883, Example 337.0
CID 134542707
4-Methoxy-1-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]piperidine
CID 136541062
(3R,5R)-1-acetyl-N-[4-[(3Z)-2,4-dimethoxypenta-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-5-(4-fluorophenyl)piperidine-3-sulfonamide
CID 134552813
US20240217978, Example 71
CID 166085460
US20240217978, Example 72
CID 171744678
(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide
CID 134543283
(2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide
CID 134552869
(3S,5R)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide
CID 134553238
(1R,2S)-1-(3,5-dimethyl-4H-pyrimidin-2-yl)-1-methoxy-N-[4-(2-methoxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 142359408
[1-[7-Amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]pyrrolidin-2-yl]-(4-propan-2-ylsulfonylpiperazin-1-yl)methanone
CID 174211196

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of (3R,5S)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide (CID 134553237) is (3R,5S)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for (3R,5S)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for (3R,5S)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide is C=C(OC)/C(=C(\CC)OC)n1c(NS(=O)(=O)[C@@H]2C[C@H](O)CN(C(=O)N(C)C)C2)nnc1-c1ccc(C)o1.
What is the InChIKey of (3R,5S)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is HEPCKQZZHZCTOA-VDNWDLKOSA-N. The full InChI is InChI=1S/C23H34N6O7S/c1-8-18(35-7)20(15(3)34-6)29-21(19-10-9-14(2)36-19)24-25-22(29)26-37(32,33)17-11-16(30)12-28(13-17)23(31)27(4)5/h9-10,16-17,30H,3,8,11-13H2,1-2,4-7H3,(H,25,26)/b20-18-/t16-,17+/m0/s1.
What are the key properties of (3R,5S)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide?
(3R,5S)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 538.63 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]sulfamoyl]-5-hydroxy-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 134553237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).