(1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione

C20H19N3O3S — CID 124779748

IUPAC(1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3C4C5[C@@]16CCS(=O)CC[C@@]56[C@@H]2[C@@H]43
InChIInChI=1S/C20H19N3O3S/c24-17-21(10-4-2-1-3-5-10)18(25)23-16-13-11-12(13)15(22(17)23)19-6-8-27(26)9-7-20(16,19)14(11)19/h1-5,11-16H,6-9H2/t11?,12-,13-,14?,15-,16-,19-,20-,27?/m0/s1
InChIKeyRJOVTMHCDKITPS-UUKPGWKSSA-N
MW381.46 g/mol
LogP0.93
Rot. Bonds1

About (1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione

(1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione (PubChem CID 124779748) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is (1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione.

Molecular Properties

Compound Name(1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione
PubChem CID124779748
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name(1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3C4C5[C@@]16CCS(=O)CC[C@@]56[C@@H]2[C@@H]43
InChIInChI=1S/C20H19N3O3S/c24-17-21(10-4-2-1-3-5-10)18(25)23-16-13-11-12(13)15(22(17)23)19-6-8-27(26)9-7-20(16,19)14(11)19/h1-5,11-16H,6-9H2/t11?,12-,13-,14?,15-,16-,19-,20-,27?/m0/s1
InChIKeyRJOVTMHCDKITPS-UUKPGWKSSA-N
XLogP0.93
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione?
The IUPAC name of (1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione (CID 124779748) is (1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione.
What is the SMILES notation for (1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione?
The canonical SMILES for (1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione is O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3C4C5[C@@]16CCS(=O)CC[C@@]56[C@@H]2[C@@H]43.
What is the InChIKey of (1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione?
The InChIKey is RJOVTMHCDKITPS-UUKPGWKSSA-N. The full InChI is InChI=1S/C20H19N3O3S/c24-17-21(10-4-2-1-3-5-10)18(25)23-16-13-11-12(13)15(22(17)23)19-6-8-27(26)9-7-20(16,19)14(11)19/h1-5,11-16H,6-9H2/t11?,12-,13-,14?,15-,16-,19-,20-,27?/m0/s1.
What are the key properties of (1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione?
(1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione has a molecular weight of 381.46 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8R,11S,12S,13S)-5-oxo-16-phenyl-5λ4-thia-14,16,18-triazaheptacyclo[9.7.0.02,8.02,9.08,13.010,12.014,18]octadecane-15,17-dione is sourced from PubChem (CID 124779748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).