1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine

C21H25ClN2OS — CID 3560573

IUPAC1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine
SMILESCN1CCN(CCOC2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C21H25ClN2OS/c1-23-8-10-24(11-9-23)12-13-25-19-14-16-4-2-3-5-20(16)26-21-7-6-17(22)15-18(19)21/h2-7,15,19H,8-14H2,1H3
InChIKeyBJZHTQLHPCJNND-UHFFFAOYSA-N
MW388.96 g/mol
LogP4.35
Rot. Bonds4

About 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine

1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine (PubChem CID 3560573) has the molecular formula C21H25ClN2OS and a molecular weight of 388.96 g/mol. Its IUPAC name is 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine
PubChem CID3560573
Molecular FormulaC21H25ClN2OS
Molecular Weight388.96 g/mol
Exact Mass388.14
IUPAC Name1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine
SMILESCN1CCN(CCOC2Cc3ccccc3Sc3ccc(Cl)cc32)CC1
InChIInChI=1S/C21H25ClN2OS/c1-23-8-10-24(11-9-23)12-13-25-19-14-16-4-2-3-5-20(16)26-21-7-6-17(22)15-18(19)21/h2-7,15,19H,8-14H2,1H3
InChIKeyBJZHTQLHPCJNND-UHFFFAOYSA-N
XLogP4.35
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.96
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine?
The IUPAC name of 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine (CID 3560573) is 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine.
What is the SMILES notation for 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine?
The canonical SMILES for 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine is CN1CCN(CCOC2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.
What is the InChIKey of 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine?
The InChIKey is BJZHTQLHPCJNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2OS/c1-23-8-10-24(11-9-23)12-13-25-19-14-16-4-2-3-5-20(16)26-21-7-6-17(22)15-18(19)21/h2-7,15,19H,8-14H2,1H3.
What are the key properties of 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine?
1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine has a molecular weight of 388.96 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)oxy]ethyl]-4-methylpiperazine is sourced from PubChem (CID 3560573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).