CID 134809259

C22H26N2O3S — CID 134809259

IUPAC—
SMILESCC1(C)C(=O)N(Cc2ccccc2)[C@H]2CN(Cc3ccccc3)C[C@H]2[S+]1(=O)[O-]
InChIInChI=1S/C22H26N2O3S/c1-22(2)21(25)24(14-18-11-7-4-8-12-18)19-15-23(16-20(19)28(22,26)27)13-17-9-5-3-6-10-17/h3-12,19-20H,13-16H2,1-2H3/t19-,20+/m0/s1
InChIKeySKVIUZFVPXTPPU-VQTJNVASSA-N
MW398.53 g/mol
LogP2.69
Rot. Bonds4

About CID 134809259

CID 134809259 (PubChem CID 134809259) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol.

Molecular Properties

Compound NameCID 134809259
PubChem CID134809259
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name—
SMILESCC1(C)C(=O)N(Cc2ccccc2)[C@H]2CN(Cc3ccccc3)C[C@H]2[S+]1(=O)[O-]
InChIInChI=1S/C22H26N2O3S/c1-22(2)21(25)24(14-18-11-7-4-8-12-18)19-15-23(16-20(19)28(22,26)27)13-17-9-5-3-6-10-17/h3-12,19-20H,13-16H2,1-2H3/t19-,20+/m0/s1
InChIKeySKVIUZFVPXTPPU-VQTJNVASSA-N
XLogP2.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 134809259 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3H-Thiazolo(3,4-a)pyrazine-5,8-dione, tetrahydro-7-(3-(4-(diphenylmethyl)-1-piperazinyl)propyl)-
CID 3074211
(R)-7-(4-Fluoro-benzyl)-tetrahydro-thiazolo[3,4-a]pyrazine-5,8-dione
CID 7005445
(8aR)-7-(2-fluorobenzyl)tetrahydro[1,3]thiazolo[3,4-a]pyrazine-5,8-dione
CID 11909720
1-Benzyl-4-[3-(benzylsulfonyl)propanoyl]piperazine
CID 2228298
3H-Thiazolo(3,4-a)pyrazine-5,8-dione, tetrahydro-6-phenyl-7-(phenylmethyl)-
CID 3074210
3H-Thiazolo(3,4-a)pyrazine-5,8-dione, tetrahydro-7-(phenylmethyl)-
CID 4835028
[(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
(4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-(4-fluorobenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70718425
4-{[(4aS*,7aR*)-4-(cyclobutylcarbonyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}benzonitrile
CID 70718681
(4aS*,7aR*)-4-benzyl-N,N-dimethylhexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 70719161
2-[(4aS*,7aR*)-4-benzyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-ethyl-N-methyl-2-oxoethanamine
CID 70719696
[(4aS,7aR)-1-[(4-fluoro-3-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 70727103

Frequently Asked Questions

What is the IUPAC name of CID 134809259?
The IUPAC name of CID 134809259 (CID 134809259) is not available.
What is the SMILES notation for CID 134809259?
The canonical SMILES for CID 134809259 is CC1(C)C(=O)N(Cc2ccccc2)[C@H]2CN(Cc3ccccc3)C[C@H]2[S+]1(=O)[O-].
What is the InChIKey of CID 134809259?
The InChIKey is SKVIUZFVPXTPPU-VQTJNVASSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-22(2)21(25)24(14-18-11-7-4-8-12-18)19-15-23(16-20(19)28(22,26)27)13-17-9-5-3-6-10-17/h3-12,19-20H,13-16H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of CID 134809259?
CID 134809259 has a molecular weight of 398.53 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134809259 is sourced from PubChem (CID 134809259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).