CID 134806248

C22H26N2O5S — CID 134806248

IUPAC—
SMILESCOc1cccc(CN2CCOC3(CCN([S+](=O)([O-])c4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C22H26N2O5S/c1-28-19-7-5-6-18(16-19)17-23-14-15-29-22(21(23)25)10-12-24(13-11-22)30(26,27)20-8-3-2-4-9-20/h2-9,16H,10-15,17H2,1H3
InChIKeyIPJKOMPZLATCGW-UHFFFAOYSA-N
MW430.53 g/mol
LogP2.49
Rot. Bonds5

About CID 134806248

CID 134806248 (PubChem CID 134806248) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol.

Molecular Properties

Compound NameCID 134806248
PubChem CID134806248
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name—
SMILESCOc1cccc(CN2CCOC3(CCN([S+](=O)([O-])c4ccccc4)CC3)C2=O)c1
InChIInChI=1S/C22H26N2O5S/c1-28-19-7-5-6-18(16-19)17-23-14-15-29-22(21(23)25)10-12-24(13-11-22)30(26,27)20-8-3-2-4-9-20/h2-9,16H,10-15,17H2,1H3
InChIKeyIPJKOMPZLATCGW-UHFFFAOYSA-N
XLogP2.49
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 134808610
CID 134808610
9-[(2,4-difluorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 134809571
9-[(3-methoxyphenyl)methyl]-4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-5-one
CID 146674196
1-benzyl-3-[(3-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one
CID 10063941
CID 137298739
CID 137298739
(5R)-2-[(3-methoxyphenyl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 97451671
(5S)-7-ethylsulfonyl-2-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 97451697
(5R)-2-[(3-methoxyphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97451667
7-[(3-methoxyphenyl)methyl]-2-oxa-7-azaspiro[3.5]nonane
CID 97374489
CID 134791671
CID 134791671
(3S)-3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-[[(1-phenylcyclopropyl)amino]methyl]piperidin-2-one
CID 42457858
(5S)-2-[(3-methoxyphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373915

Frequently Asked Questions

What is the IUPAC name of CID 134806248?
The IUPAC name of CID 134806248 (CID 134806248) is not available.
What is the SMILES notation for CID 134806248?
The canonical SMILES for CID 134806248 is COc1cccc(CN2CCOC3(CCN([S+](=O)([O-])c4ccccc4)CC3)C2=O)c1.
What is the InChIKey of CID 134806248?
The InChIKey is IPJKOMPZLATCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-28-19-7-5-6-18(16-19)17-23-14-15-29-22(21(23)25)10-12-24(13-11-22)30(26,27)20-8-3-2-4-9-20/h2-9,16H,10-15,17H2,1H3.
What are the key properties of CID 134806248?
CID 134806248 has a molecular weight of 430.53 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134806248 is sourced from PubChem (CID 134806248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).