[(2R)-3-cyclohexyl-2-[[4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]propyl]carbamic acid

C28H43N5O5S — CID 173103560

IUPAC[(2R)-3-cyclohexyl-2-[[4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]propyl]carbamic acid
SMILESCOCCCOC(c1ccccc1)C1CCCN(c2n[s+]([O-])[nH]/c2=N\[C@@H](CNC(=O)O)CC2CCCCC2)C1
InChIInChI=1S/C28H43N5O5S/c1-37-16-9-17-38-25(22-12-6-3-7-13-22)23-14-8-15-33(20-23)27-26(31-39(36)32-27)30-24(19-29-28(34)35)18-21-10-4-2-5-11-21/h3,6-7,12-13,21,23-25,29H,2,4-5,8-11,14-20H2,1H3,(H,30,31)(H,34,35)/t23?,24-,25?,39?/m1/s1
InChIKeyHLBWFQVATQRGBJ-ZLTFGLAYSA-N
MW561.75 g/mol
LogP4.66
Rot. Bonds13

About [(2R)-3-cyclohexyl-2-[[4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]propyl]carbamic acid

[(2R)-3-cyclohexyl-2-[[4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]propyl]carbamic acid (PubChem CID 173103560) has the molecular formula C28H43N5O5S and a molecular weight of 561.75 g/mol. Its IUPAC name is [(2R)-3-cyclohexyl-2-[[4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]propyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-3-cyclohexyl-2-[[4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]propyl]carbamic acid
PubChem CID173103560
Molecular FormulaC28H43N5O5S
Molecular Weight561.75 g/mol
Exact Mass561.30
IUPAC Name[(2R)-3-cyclohexyl-2-[[4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]propyl]carbamic acid
SMILESCOCCCOC(c1ccccc1)C1CCCN(c2n[s+]([O-])[nH]/c2=N\[C@@H](CNC(=O)O)CC2CCCCC2)C1
InChIInChI=1S/C28H43N5O5S/c1-37-16-9-17-38-25(22-12-6-3-7-13-22)23-14-8-15-33(20-23)27-26(31-39(36)32-27)30-24(19-29-28(34)35)18-21-10-4-2-5-11-21/h3,6-7,12-13,21,23-25,29H,2,4-5,8-11,14-20H2,1H3,(H,30,31)(H,34,35)/t23?,24-,25?,39?/m1/s1
InChIKeyHLBWFQVATQRGBJ-ZLTFGLAYSA-N
XLogP4.66
TPSA135.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.75
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-cyclohexyl-2-[[4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]propyl]carbamic acid?
The IUPAC name of [(2R)-3-cyclohexyl-2-[[4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]propyl]carbamic acid (CID 173103560) is [(2R)-3-cyclohexyl-2-[[4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]propyl]carbamic acid.
What is the SMILES notation for [(2R)-3-cyclohexyl-2-[[4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]propyl]carbamic acid?
The canonical SMILES for [(2R)-3-cyclohexyl-2-[[4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]propyl]carbamic acid is COCCCOC(c1ccccc1)C1CCCN(c2n[s+]([O-])[nH]/c2=N\[C@@H](CNC(=O)O)CC2CCCCC2)C1.
What is the InChIKey of [(2R)-3-cyclohexyl-2-[[4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]propyl]carbamic acid?
The InChIKey is HLBWFQVATQRGBJ-ZLTFGLAYSA-N. The full InChI is InChI=1S/C28H43N5O5S/c1-37-16-9-17-38-25(22-12-6-3-7-13-22)23-14-8-15-33(20-23)27-26(31-39(36)32-27)30-24(19-29-28(34)35)18-21-10-4-2-5-11-21/h3,6-7,12-13,21,23-25,29H,2,4-5,8-11,14-20H2,1H3,(H,30,31)(H,34,35)/t23?,24-,25?,39?/m1/s1.
What are the key properties of [(2R)-3-cyclohexyl-2-[[4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]propyl]carbamic acid?
[(2R)-3-cyclohexyl-2-[[4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]propyl]carbamic acid has a molecular weight of 561.75 g/mol, XLogP of 4.66, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-cyclohexyl-2-[[4-[3-[3-methoxypropoxy(phenyl)methyl]piperidin-1-yl]-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene]amino]propyl]carbamic acid is sourced from PubChem (CID 173103560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).