ethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride

C16H19ClN4O2S — CID 159985827

IUPACethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(c2nc3ccsc3n3cccc23)CC1.Cl
InChIInChI=1S/C16H18N4O2S.ClH/c1-2-22-16(21)19-9-7-18(8-10-19)14-13-4-3-6-20(13)15-12(17-14)5-11-23-15;/h3-6,11H,2,7-10H2,1H3;1H
InChIKeyOGIAQNVMBROUER-UHFFFAOYSA-N
MW366.87 g/mol
LogP3.25
Rot. Bonds2

About ethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride

ethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride (PubChem CID 159985827) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is ethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride
PubChem CID159985827
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Nameethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride
SMILESCCOC(=O)N1CCN(c2nc3ccsc3n3cccc23)CC1.Cl
InChIInChI=1S/C16H18N4O2S.ClH/c1-2-22-16(21)19-9-7-18(8-10-19)14-13-4-3-6-20(13)15-12(17-14)5-11-23-15;/h3-6,11H,2,7-10H2,1H3;1H
InChIKeyOGIAQNVMBROUER-UHFFFAOYSA-N
XLogP3.25
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene
CID 70049887
ethyl 4-(7-tert-butyl-2-chloroquinazolin-4-yl)piperazine-1-carboxylate
CID 86633459
N-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide
CID 50805256
[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 46259548
[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 46259536
ethyl 4-quinolin-2-ylpiperazine-1-carboxylate
CID 670873
ethyl 4-(3-cyanopyrazolo[1,5-a]quinazolin-5-yl)piperazine-1-carboxylate
CID 134098616
2-phenylsulfanyl-1-(4-pyrrolo[1,2-a]quinoxalin-4-ylpiperazin-1-yl)ethanone
CID 46259510
ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
CID 108531691
ethyl 4-(3-aminopyrazin-2-yl)piperazine-1-carboxylate
CID 103633734
ethyl 4-(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 91965227
ethyl 4-(6-thiophen-2-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849929

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride (CID 159985827) is ethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride is CCOC(=O)N1CCN(c2nc3ccsc3n3cccc23)CC1.Cl.
What is the InChIKey of ethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride?
The InChIKey is OGIAQNVMBROUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S.ClH/c1-2-22-16(21)19-9-7-18(8-10-19)14-13-4-3-6-20(13)15-12(17-14)5-11-23-15;/h3-6,11H,2,7-10H2,1H3;1H.
What are the key properties of ethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride?
ethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride has a molecular weight of 366.87 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 159985827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).