CID 134808610

C23H28N2O5S — CID 134808610

IUPAC—
SMILESCOc1cccc(CN2CCOC3(CCN([S+](=O)([O-])c4ccccc4C)CC3)C2=O)c1
InChIInChI=1S/C23H28N2O5S/c1-18-6-3-4-9-21(18)31(27,28)25-12-10-23(11-13-25)22(26)24(14-15-30-23)17-19-7-5-8-20(16-19)29-2/h3-9,16H,10-15,17H2,1-2H3
InChIKeyGXPDUTYYBVEQLX-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.80
Rot. Bonds5

About CID 134808610

CID 134808610 (PubChem CID 134808610) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol.

Molecular Properties

Compound NameCID 134808610
PubChem CID134808610
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name—
SMILESCOc1cccc(CN2CCOC3(CCN([S+](=O)([O-])c4ccccc4C)CC3)C2=O)c1
InChIInChI=1S/C23H28N2O5S/c1-18-6-3-4-9-21(18)31(27,28)25-12-10-23(11-13-25)22(26)24(14-15-30-23)17-19-7-5-8-20(16-19)29-2/h3-9,16H,10-15,17H2,1-2H3
InChIKeyGXPDUTYYBVEQLX-UHFFFAOYSA-N
XLogP2.80
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.80
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 134806248
CID 134806248
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
(5R)-2-[(3-methoxyphenyl)methyl]-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonan-1-one
CID 97451671
(5S)-2-[(3-methoxyphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373915
(5R)-2-[(3-methoxyphenyl)methyl]-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97451677
(5S)-7-ethylsulfonyl-2-[(3-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 97451697
2-[(3-methoxyphenyl)methyl]-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 131647571
(5S)-2-[(3-methoxyphenyl)methyl]-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 97373921
(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

Frequently Asked Questions

What is the IUPAC name of CID 134808610?
The IUPAC name of CID 134808610 (CID 134808610) is not available.
What is the SMILES notation for CID 134808610?
The canonical SMILES for CID 134808610 is COc1cccc(CN2CCOC3(CCN([S+](=O)([O-])c4ccccc4C)CC3)C2=O)c1.
What is the InChIKey of CID 134808610?
The InChIKey is GXPDUTYYBVEQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-18-6-3-4-9-21(18)31(27,28)25-12-10-23(11-13-25)22(26)24(14-15-30-23)17-19-7-5-8-20(16-19)29-2/h3-9,16H,10-15,17H2,1-2H3.
What are the key properties of CID 134808610?
CID 134808610 has a molecular weight of 444.55 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134808610 is sourced from PubChem (CID 134808610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).