1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-(2-chloro-1,3-thiazol-4-yl)ethanone

C22H18Cl2N4O2S — CID 156595778

IUPAC1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-(2-chloro-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(Cl)n1)N1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C22H18Cl2N4O2S/c23-14-5-6-18-16(11-14)21(26-17-3-1-2-4-19(17)30-18)28-9-7-27(8-10-28)20(29)12-15-13-31-22(24)25-15/h1-6,11,13H,7-10,12H2
InChIKeyMTLRTRXCRJHFCW-UHFFFAOYSA-N
MW473.39 g/mol
LogP5.02
Rot. Bonds2

About 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-(2-chloro-1,3-thiazol-4-yl)ethanone

1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-(2-chloro-1,3-thiazol-4-yl)ethanone (PubChem CID 156595778) has the molecular formula C22H18Cl2N4O2S and a molecular weight of 473.39 g/mol. Its IUPAC name is 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-(2-chloro-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-(2-chloro-1,3-thiazol-4-yl)ethanone
PubChem CID156595778
Molecular FormulaC22H18Cl2N4O2S
Molecular Weight473.39 g/mol
Exact Mass472.05
IUPAC Name1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-(2-chloro-1,3-thiazol-4-yl)ethanone
SMILESO=C(Cc1csc(Cl)n1)N1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C22H18Cl2N4O2S/c23-14-5-6-18-16(11-14)21(26-17-3-1-2-4-19(17)30-18)28-9-7-27(8-10-28)20(29)12-15-13-31-22(24)25-15/h1-6,11,13H,7-10,12H2
InChIKeyMTLRTRXCRJHFCW-UHFFFAOYSA-N
XLogP5.02
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-(2-chloro-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-(2-chloro-1,3-thiazol-4-yl)ethanone (CID 156595778) is 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-(2-chloro-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-(2-chloro-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-(2-chloro-1,3-thiazol-4-yl)ethanone is O=C(Cc1csc(Cl)n1)N1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.
What is the InChIKey of 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-(2-chloro-1,3-thiazol-4-yl)ethanone?
The InChIKey is MTLRTRXCRJHFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O2S/c23-14-5-6-18-16(11-14)21(26-17-3-1-2-4-19(17)30-18)28-9-7-27(8-10-28)20(29)12-15-13-31-22(24)25-15/h1-6,11,13H,7-10,12H2.
What are the key properties of 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-(2-chloro-1,3-thiazol-4-yl)ethanone?
1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-(2-chloro-1,3-thiazol-4-yl)ethanone has a molecular weight of 473.39 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(8-chlorobenzo[b][1,4]benzoxazepin-6-yl)piperazin-1-yl]-2-(2-chloro-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 156595778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).