[4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone

C24H28N2O2S — CID 122245357

IUPAC[4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CCCN(C2CCSCC2)CC1
InChIInChI=1S/C24H28N2O2S/c27-24(26-13-5-12-25(14-15-26)18-10-16-29-17-11-18)23-19-6-1-3-8-21(19)28-22-9-4-2-7-20(22)23/h1-4,6-9,18,23H,5,10-17H2
InChIKeySXSSGACGQMKSOM-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.35
Rot. Bonds2

About [4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone

[4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone (PubChem CID 122245357) has the molecular formula C24H28N2O2S and a molecular weight of 408.57 g/mol. Its IUPAC name is [4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone.

Molecular Properties

Compound Name[4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone
PubChem CID122245357
Molecular FormulaC24H28N2O2S
Molecular Weight408.57 g/mol
Exact Mass408.19
IUPAC Name[4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone
SMILESO=C(C1c2ccccc2Oc2ccccc21)N1CCCN(C2CCSCC2)CC1
InChIInChI=1S/C24H28N2O2S/c27-24(26-13-5-12-25(14-15-26)18-10-16-29-17-11-18)23-19-6-1-3-8-21(19)28-22-9-4-2-7-20(22)23/h1-4,6-9,18,23H,5,10-17H2
InChIKeySXSSGACGQMKSOM-UHFFFAOYSA-N
XLogP4.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone 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 [4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone?
The IUPAC name of [4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone (CID 122245357) is [4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone.
What is the SMILES notation for [4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone?
The canonical SMILES for [4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone is O=C(C1c2ccccc2Oc2ccccc21)N1CCCN(C2CCSCC2)CC1.
What is the InChIKey of [4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone?
The InChIKey is SXSSGACGQMKSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S/c27-24(26-13-5-12-25(14-15-26)18-10-16-29-17-11-18)23-19-6-1-3-8-21(19)28-22-9-4-2-7-20(22)23/h1-4,6-9,18,23H,5,10-17H2.
What are the key properties of [4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone?
[4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone has a molecular weight of 408.57 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thian-4-yl)-1,4-diazepan-1-yl]-(9H-xanthen-9-yl)methanone is sourced from PubChem (CID 122245357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).