4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide

C20H24ClN5O3S — CID 164545410

IUPAC4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2ncnc3c2COc2c(Cl)cc(C4CCNCC4)cc2N3)CC1
InChIInChI=1S/C20H24ClN5O3S/c21-16-9-14(13-1-3-22-4-2-13)10-17-18(16)29-11-15-19(25-17)23-12-24-20(15)26-5-7-30(27,28)8-6-26/h9-10,12-13,22H,1-8,11H2,(H,23,24,25)
InChIKeyTZUQUUOJGCDPNN-UHFFFAOYSA-N
MW449.96 g/mol
LogP2.47
Rot. Bonds2

About 4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide

4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide (PubChem CID 164545410) has the molecular formula C20H24ClN5O3S and a molecular weight of 449.96 g/mol. Its IUPAC name is 4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide
PubChem CID164545410
Molecular FormulaC20H24ClN5O3S
Molecular Weight449.96 g/mol
Exact Mass449.13
IUPAC Name4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(c2ncnc3c2COc2c(Cl)cc(C4CCNCC4)cc2N3)CC1
InChIInChI=1S/C20H24ClN5O3S/c21-16-9-14(13-1-3-22-4-2-13)10-17-18(16)29-11-15-19(25-17)23-12-24-20(15)26-5-7-30(27,28)8-6-26/h9-10,12-13,22H,1-8,11H2,(H,23,24,25)
InChIKeyTZUQUUOJGCDPNN-UHFFFAOYSA-N
XLogP2.47
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide 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-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide (CID 164545410) is 4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(c2ncnc3c2COc2c(Cl)cc(C4CCNCC4)cc2N3)CC1.
What is the InChIKey of 4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide?
The InChIKey is TZUQUUOJGCDPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O3S/c21-16-9-14(13-1-3-22-4-2-13)10-17-18(16)29-11-15-19(25-17)23-12-24-20(15)26-5-7-30(27,28)8-6-26/h9-10,12-13,22H,1-8,11H2,(H,23,24,25).
What are the key properties of 4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide?
4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide has a molecular weight of 449.96 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-4-yl)-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 164545410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).