CID 134810166

C20H28N2O4S — CID 134810166

IUPAC—
SMILESCC1(C)C(=O)N(Cc2ccccc2)[C@H]2CN(CC3CCOC3)C[C@H]2[S+]1(=O)[O-]
InChIInChI=1S/C20H28N2O4S/c1-20(2)19(23)22(11-15-6-4-3-5-7-15)17-12-21(10-16-8-9-26-14-16)13-18(17)27(20,24)25/h3-7,16-18H,8-14H2,1-2H3/t16?,17-,18+/m0/s1
InChIKeyTVQUMTJAFQVNTO-UQJFVLDMSA-N
MW392.52 g/mol
LogP1.53
Rot. Bonds4

About CID 134810166

CID 134810166 (PubChem CID 134810166) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol.

Molecular Properties

Compound NameCID 134810166
PubChem CID134810166
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Name—
SMILESCC1(C)C(=O)N(Cc2ccccc2)[C@H]2CN(CC3CCOC3)C[C@H]2[S+]1(=O)[O-]
InChIInChI=1S/C20H28N2O4S/c1-20(2)19(23)22(11-15-6-4-3-5-7-15)17-12-21(10-16-8-9-26-14-16)13-18(17)27(20,24)25/h3-7,16-18H,8-14H2,1-2H3/t16?,17-,18+/m0/s1
InChIKeyTVQUMTJAFQVNTO-UQJFVLDMSA-N
XLogP1.53
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.53
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

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-ethylbenzyl)-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70763128
(4aS*,7aR*)-1-(4-fluoro-3-methylbenzyl)-4-isobutyryloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70786322
CID 134805519
CID 134805519
CID 134810583
CID 134810583
CID 134808244
CID 134808244
CID 134810352
CID 134810352
CID 134810245
CID 134810245
CID 134805869
CID 134805869
CID 134805871
CID 134805871
CID 134807143
CID 134807143
CID 134808924
CID 134808924

Frequently Asked Questions

What is the IUPAC name of CID 134810166?
The IUPAC name of CID 134810166 (CID 134810166) is not available.
What is the SMILES notation for CID 134810166?
The canonical SMILES for CID 134810166 is CC1(C)C(=O)N(Cc2ccccc2)[C@H]2CN(CC3CCOC3)C[C@H]2[S+]1(=O)[O-].
What is the InChIKey of CID 134810166?
The InChIKey is TVQUMTJAFQVNTO-UQJFVLDMSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-20(2)19(23)22(11-15-6-4-3-5-7-15)17-12-21(10-16-8-9-26-14-16)13-18(17)27(20,24)25/h3-7,16-18H,8-14H2,1-2H3/t16?,17-,18+/m0/s1.
What are the key properties of CID 134810166?
CID 134810166 has a molecular weight of 392.52 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134810166 is sourced from PubChem (CID 134810166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).