(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

C23H34N6O7S — CID 134553238

IUPAC(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
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+/m1/s1
InChIKeyHEPCKQZZHZCTOA-HNQLTLBLSA-N
MW538.63 g/mol
LogP2.09
Rot. Bonds9

About (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

(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 (PubChem CID 134553238) has the molecular formula C23H34N6O7S and a molecular weight of 538.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134553238
Molecular FormulaC23H34N6O7S
Molecular Weight538.63 g/mol
Exact Mass538.22
IUPAC Name(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
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+/m1/s1
InChIKeyHEPCKQZZHZCTOA-HNQLTLBLSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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 (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?
The InChIKey is HEPCKQZZHZCTOA-HNQLTLBLSA-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+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 134553238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).