CID 134808924

C25H32N2O3S — CID 134808924

IUPAC—
SMILESCC(C)c1ccc(CN2C[C@@H]3[C@H](C2)N(Cc2ccccc2)C(=O)C(C)(C)[S+]3(=O)[O-])cc1
InChIInChI=1S/C25H32N2O3S/c1-18(2)21-12-10-20(11-13-21)14-26-16-22-23(17-26)31(29,30)25(3,4)24(28)27(22)15-19-8-6-5-7-9-19/h5-13,18,22-23H,14-17H2,1-4H3/t22-,23+/m0/s1
InChIKeyBKXMWXCZTKAZCN-XZOQPEGZSA-N
MW440.61 g/mol
LogP3.81
Rot. Bonds5

About CID 134808924

CID 134808924 (PubChem CID 134808924) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol.

Molecular Properties

Compound NameCID 134808924
PubChem CID134808924
Molecular FormulaC25H32N2O3S
Molecular Weight440.61 g/mol
Exact Mass440.21
IUPAC Name—
SMILESCC(C)c1ccc(CN2C[C@@H]3[C@H](C2)N(Cc2ccccc2)C(=O)C(C)(C)[S+]3(=O)[O-])cc1
InChIInChI=1S/C25H32N2O3S/c1-18(2)21-12-10-20(11-13-21)14-26-16-22-23(17-26)31(29,30)25(3,4)24(28)27(22)15-19-8-6-5-7-9-19/h5-13,18,22-23H,14-17H2,1-4H3/t22-,23+/m0/s1
InChIKeyBKXMWXCZTKAZCN-XZOQPEGZSA-N
XLogP3.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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[(4aS,7aR)-1-[(3,5-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 70715561
2-[(4aS*,7aR*)-4-benzyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-ethyl-N-methyl-2-oxoethanamine
CID 70719696
(4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(3,4-dimethylbenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70753521
(4aS*,7aR*)-1-(4-ethylbenzyl)-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70763128
2-[(4aR*,7aS*)-4-(3,4-dimethylbenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N,N-dimethylacetamide
CID 70779529
(4aS*,7aR*)-1-(4-fluoro-3-methylbenzyl)-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70786322
CID 134805519
CID 134805519
CID 134810352
CID 134810352
CID 134810166
CID 134810166
3-[3-(4-Methylpiperazin-1-yl)propyl]-2-[4-(propan-2-yl)phenyl]-1,3-thiazolidin-4-one
CID 3145827

Frequently Asked Questions

What is the IUPAC name of CID 134808924?
The IUPAC name of CID 134808924 (CID 134808924) is not available.
What is the SMILES notation for CID 134808924?
The canonical SMILES for CID 134808924 is CC(C)c1ccc(CN2C[C@@H]3[C@H](C2)N(Cc2ccccc2)C(=O)C(C)(C)[S+]3(=O)[O-])cc1.
What is the InChIKey of CID 134808924?
The InChIKey is BKXMWXCZTKAZCN-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-18(2)21-12-10-20(11-13-21)14-26-16-22-23(17-26)31(29,30)25(3,4)24(28)27(22)15-19-8-6-5-7-9-19/h5-13,18,22-23H,14-17H2,1-4H3/t22-,23+/m0/s1.
What are the key properties of CID 134808924?
CID 134808924 has a molecular weight of 440.61 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134808924 is sourced from PubChem (CID 134808924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).