CID 134807166

C23H25N3O3S — CID 134807166

IUPAC—
SMILESCC1(C)C(=O)N(Cc2ccccc2)[C@H]2CN(Cc3ccc(C#N)cc3)C[C@H]2[S+]1(=O)[O-]
InChIInChI=1S/C23H25N3O3S/c1-23(2)22(27)26(14-18-6-4-3-5-7-18)20-15-25(16-21(20)30(23,28)29)13-19-10-8-17(12-24)9-11-19/h3-11,20-21H,13-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyVKLPEGSKXZFJSS-LEWJYISDSA-N
MW423.54 g/mol
LogP2.56
Rot. Bonds4

About CID 134807166

CID 134807166 (PubChem CID 134807166) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol.

Molecular Properties

Compound NameCID 134807166
PubChem CID134807166
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name—
SMILESCC1(C)C(=O)N(Cc2ccccc2)[C@H]2CN(Cc3ccc(C#N)cc3)C[C@H]2[S+]1(=O)[O-]
InChIInChI=1S/C23H25N3O3S/c1-23(2)22(27)26(14-18-6-4-3-5-7-18)20-15-25(16-21(20)30(23,28)29)13-19-10-8-17(12-24)9-11-19/h3-11,20-21H,13-16H2,1-2H3/t20-,21+/m0/s1
InChIKeyVKLPEGSKXZFJSS-LEWJYISDSA-N
XLogP2.56
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.56
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

1-Benzyl-4-[3-(benzylsulfonyl)propanoyl]piperazine
CID 2228298
4-{[(4aS*,7aR*)-4-(cyclobutylcarbonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}benzonitrile
CID 70718681
2-[(4aS*,7aR*)-4-benzyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-ethyl-N-methyl-2-oxoethanamine
CID 70719696
3-[[(4aS,7aR)-4-(cyclobutanecarbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile
CID 70746028
(4aS*,7aR*)-1-(4-ethylbenzyl)-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70763128
CID 134805519
CID 134805519
CID 134810352
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CID 134805869
CID 134805869
CID 134805871
CID 134805871
CID 134807143
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CID 134809259

Frequently Asked Questions

What is the IUPAC name of CID 134807166?
The IUPAC name of CID 134807166 (CID 134807166) is not available.
What is the SMILES notation for CID 134807166?
The canonical SMILES for CID 134807166 is CC1(C)C(=O)N(Cc2ccccc2)[C@H]2CN(Cc3ccc(C#N)cc3)C[C@H]2[S+]1(=O)[O-].
What is the InChIKey of CID 134807166?
The InChIKey is VKLPEGSKXZFJSS-LEWJYISDSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-23(2)22(27)26(14-18-6-4-3-5-7-18)20-15-25(16-21(20)30(23,28)29)13-19-10-8-17(12-24)9-11-19/h3-11,20-21H,13-16H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of CID 134807166?
CID 134807166 has a molecular weight of 423.54 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134807166 is sourced from PubChem (CID 134807166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).