CID 163539219

C22H30N3O5S+ — CID 163539219

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC(COc2cnc(-c3ccc([S+](C)(=O)O)cc3)nc2)CC1
InChIInChI=1S/C22H29N3O5S/c1-22(2,3)30-21(26)25-11-9-16(10-12-25)15-29-18-13-23-20(24-14-18)17-5-7-19(8-6-17)31(4,27)28/h5-8,13-14,16H,9-12,15H2,1-4H3/p+1
InChIKeyDZPSDPWHZPVQPH-UHFFFAOYSA-O
MW448.57 g/mol
LogP4.13
Rot. Bonds5

About CID 163539219

CID 163539219 (PubChem CID 163539219) has the molecular formula C22H30N3O5S+ and a molecular weight of 448.57 g/mol.

Molecular Properties

Compound NameCID 163539219
PubChem CID163539219
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)nc2)CC1
InChIInChI=1S/C22H29N3O5S/c1-22(2,3)30-21(26)25-11-9-16(10-12-25)15-29-18-13-23-20(24-14-18)17-5-7-19(8-6-17)31(4,27)28/h5-8,13-14,16H,9-12,15H2,1-4H3/p+1
InChIKeyDZPSDPWHZPVQPH-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 143854347
CID 143854347
tert-butyl 4-[[2-(3-ethylphenyl)pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 161495290
tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 59526855
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
tert-butyl 4-[[5-(4-methoxycarbonylphenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 69051857
tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]phthalic acid
CID 134579774
tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate
CID 44610578
tert-butyl 4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 25103232
tert-butyl 4-[[2-[3-[[3-(3-carbamoylphenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 58477522
tert-butyl 4-[[2-[3-[[5-(3-methyl-1,2-oxazol-5-yl)-2-oxo-1-pyridinyl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidine-1-carboxylate
CID 139407604
tert-butyl 4-[[5-[4-(3-methylpyrrolidine-1-carbonyl)cyclohexen-1-yl]-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 144954215

Frequently Asked Questions

What is the IUPAC name of CID 163539219?
The IUPAC name of CID 163539219 (CID 163539219) is not available.
What is the SMILES notation for CID 163539219?
The canonical SMILES for CID 163539219 is CC(C)(C)OC(=O)N1CCC(COc2cnc(-c3ccc([S+](C)(=O)O)cc3)nc2)CC1.
What is the InChIKey of CID 163539219?
The InChIKey is DZPSDPWHZPVQPH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H29N3O5S/c1-22(2,3)30-21(26)25-11-9-16(10-12-25)15-29-18-13-23-20(24-14-18)17-5-7-19(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 163539219?
CID 163539219 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 163539219 is sourced from PubChem (CID 163539219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).