CID 143854347

C22H30N3O5S+ — CID 143854347

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC(COc2cnc(-c3ccc([S+](C)(=O)O)cc3)cn2)CC1
InChIInChI=1S/C22H29N3O5S/c1-22(2,3)30-21(26)25-11-9-16(10-12-25)15-29-20-14-23-19(13-24-20)17-5-7-18(8-6-17)31(4,27)28/h5-8,13-14,16H,9-12,15H2,1-4H3/p+1
InChIKeyADPTWPLPAUXUFZ-UHFFFAOYSA-O
MW448.57 g/mol
LogP4.13
Rot. Bonds5

About CID 143854347

CID 143854347 (PubChem CID 143854347) has the molecular formula C22H30N3O5S+ and a molecular weight of 448.57 g/mol.

Molecular Properties

Compound NameCID 143854347
PubChem CID143854347
Molecular FormulaC22H30N3O5S+
Molecular Weight448.57 g/mol
Exact Mass448.19
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC(COc2cnc(-c3ccc([S+](C)(=O)O)cc3)cn2)CC1
InChIInChI=1S/C22H29N3O5S/c1-22(2,3)30-21(26)25-11-9-16(10-12-25)15-29-20-14-23-19(13-24-20)17-5-7-18(8-6-17)31(4,27)28/h5-8,13-14,16H,9-12,15H2,1-4H3/p+1
InChIKeyADPTWPLPAUXUFZ-UHFFFAOYSA-O
XLogP4.13
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 163539219
CID 163539219
4-[[5-[4-(methylsulfamoyl)phenyl]pyrazin-2-yl]oxymethyl]piperidine-1-carboxylic acid
CID 68965618
propan-2-yl 4-[[5-(4-methylsulfonylphenyl)pyrazin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 24993713
tert-butyl 4-[(4-methyl-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 24902513
4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 175660703
tert-butyl 3-[(5-amino-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 118278679
tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 25103232
4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid
CID 90751359
tert-butyl 4-[[5-(4-methoxycarbonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 69051857
tert-butyl 3-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630298
tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 144954215
tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate
CID 44610578

Frequently Asked Questions

What is the IUPAC name of CID 143854347?
The IUPAC name of CID 143854347 (CID 143854347) is not available.
What is the SMILES notation for CID 143854347?
The canonical SMILES for CID 143854347 is CC(C)(C)OC(=O)N1CCC(COc2cnc(-c3ccc([S+](C)(=O)O)cc3)cn2)CC1.
What is the InChIKey of CID 143854347?
The InChIKey is ADPTWPLPAUXUFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O5S/c1-22(2,3)30-21(26)25-11-9-16(10-12-25)15-29-20-14-23-19(13-24-20)17-5-7-18(8-6-17)31(4,27)28/h5-8,13-14,16H,9-12,15H2,1-4H3/p+1.
What are the key properties of CID 143854347?
CID 143854347 has a molecular weight of 448.57 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143854347 is sourced from PubChem (CID 143854347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).