CID 134805519

C20H29FN2O3S — CID 134805519

IUPAC—
SMILESCC(C)CCN1C[C@@H]2[C@H](C1)N(Cc1ccccc1F)C(=O)C(C)(C)[S+]2(=O)[O-]
InChIInChI=1S/C20H29FN2O3S/c1-14(2)9-10-22-12-17-18(13-22)27(25,26)20(3,4)19(24)23(17)11-15-7-5-6-8-16(15)21/h5-8,14,17-18H,9-13H2,1-4H3/t17-,18+/m0/s1
InChIKeyWDHGJROSADHVLU-ZWKOTPCHSA-N
MW396.53 g/mol
LogP2.68
Rot. Bonds5

About CID 134805519

CID 134805519 (PubChem CID 134805519) has the molecular formula C20H29FN2O3S and a molecular weight of 396.53 g/mol.

Molecular Properties

Compound NameCID 134805519
PubChem CID134805519
Molecular FormulaC20H29FN2O3S
Molecular Weight396.53 g/mol
Exact Mass396.19
IUPAC Name—
SMILESCC(C)CCN1C[C@@H]2[C@H](C1)N(Cc1ccccc1F)C(=O)C(C)(C)[S+]2(=O)[O-]
InChIInChI=1S/C20H29FN2O3S/c1-14(2)9-10-22-12-17-18(13-22)27(25,26)20(3,4)19(24)23(17)11-15-7-5-6-8-16(15)21/h5-8,14,17-18H,9-13H2,1-4H3/t17-,18+/m0/s1
InChIKeyWDHGJROSADHVLU-ZWKOTPCHSA-N
XLogP2.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of CID 134805519?
The IUPAC name of CID 134805519 (CID 134805519) is not available.
What is the SMILES notation for CID 134805519?
The canonical SMILES for CID 134805519 is CC(C)CCN1C[C@@H]2[C@H](C1)N(Cc1ccccc1F)C(=O)C(C)(C)[S+]2(=O)[O-].
What is the InChIKey of CID 134805519?
The InChIKey is WDHGJROSADHVLU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H29FN2O3S/c1-14(2)9-10-22-12-17-18(13-22)27(25,26)20(3,4)19(24)23(17)11-15-7-5-6-8-16(15)21/h5-8,14,17-18H,9-13H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of CID 134805519?
CID 134805519 has a molecular weight of 396.53 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134805519 is sourced from PubChem (CID 134805519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).