tert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate

C23H28N2O2S — CID 155562049

IUPACtert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2Cc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C23H28N2O2S/c1-23(2,3)27-22(26)25-14-12-24(13-15-25)19-16-17-8-4-6-10-20(17)28-21-11-7-5-9-18(19)21/h4-11,19H,12-16H2,1-3H3
InChIKeyCMKCRUUJLWXUIL-UHFFFAOYSA-N
MW396.56 g/mol
LogP4.99
Rot. Bonds1

About tert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate

tert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate (PubChem CID 155562049) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is tert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
PubChem CID155562049
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Nametert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2Cc3ccccc3Sc3ccccc32)CC1
InChIInChI=1S/C23H28N2O2S/c1-23(2,3)27-22(26)25-14-12-24(13-15-25)19-16-17-8-4-6-10-20(17)28-21-11-7-5-9-18(19)21/h4-11,19H,12-16H2,1-3H3
InChIKeyCMKCRUUJLWXUIL-UHFFFAOYSA-N
XLogP4.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49781892
N-[[(5R)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49782791
N-[[(5S)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49782792
1-(10,11-Dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine
CID 107593
4-[1-(4-Benzenesulfonyl-phenyl)-ethyl]-piperazine-1-carboxylic acid ethyl ester
CID 44312468
Carbamic acid, (6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, 1,1-dimethylethyl ester
CID 3039696
Piperazine, 1-(10,11-dihydro-6-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-
CID 88315
2-Oxazolidinone, 3-(2-(4-(8-fluoro-2-methyl-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazinyl)ethyl)-, (+-)-
CID 3042509
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, S-oxide
CID 204400
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 6437339
1-Piperazinecarboxylic acid, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, ethyl ester, maleate (1:1)
CID 6444458
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-ethyl-, maleate (1:1)
CID 6444463

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate (CID 155562049) is tert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2Cc3ccccc3Sc3ccccc32)CC1.
What is the InChIKey of tert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate?
The InChIKey is CMKCRUUJLWXUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-23(2,3)27-22(26)25-14-12-24(13-15-25)19-16-17-8-4-6-10-20(17)28-21-11-7-5-9-18(19)21/h4-11,19H,12-16H2,1-3H3.
What are the key properties of tert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate?
tert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate has a molecular weight of 396.56 g/mol, XLogP of 4.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 155562049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).