[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

C21H30N4O4S — CID 25268513

IUPAC[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC(C)(C)c1ccc2oc(N3CCCN(C(=O)N4CCS(=O)(=O)CC4)CC3)nc2c1
InChIInChI=1S/C21H30N4O4S/c1-21(2,3)16-5-6-18-17(15-16)22-19(29-18)23-7-4-8-24(10-9-23)20(26)25-11-13-30(27,28)14-12-25/h5-6,15H,4,7-14H2,1-3H3
InChIKeyHVKRVIVEQBMKSU-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.49
Rot. Bonds1

About [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone

[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (PubChem CID 25268513) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.

Molecular Properties

Compound Name[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
PubChem CID25268513
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
SMILESCC(C)(C)c1ccc2oc(N3CCCN(C(=O)N4CCS(=O)(=O)CC4)CC3)nc2c1
InChIInChI=1S/C21H30N4O4S/c1-21(2,3)16-5-6-18-17(15-16)22-19(29-18)23-7-4-8-24(10-9-23)20(26)25-11-13-30(27,28)14-12-25/h5-6,15H,4,7-14H2,1-3H3
InChIKeyHVKRVIVEQBMKSU-UHFFFAOYSA-N
XLogP2.49
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-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-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The IUPAC name of [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone (CID 25268513) is [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone.
What is the SMILES notation for [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The canonical SMILES for [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is CC(C)(C)c1ccc2oc(N3CCCN(C(=O)N4CCS(=O)(=O)CC4)CC3)nc2c1.
What is the InChIKey of [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
The InChIKey is HVKRVIVEQBMKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-21(2,3)16-5-6-18-17(15-16)22-19(29-18)23-7-4-8-24(10-9-23)20(26)25-11-13-30(27,28)14-12-25/h5-6,15H,4,7-14H2,1-3H3.
What are the key properties of [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone?
[4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone has a molecular weight of 434.56 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-tert-butyl-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone is sourced from PubChem (CID 25268513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).