ethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate

C18H18N4O4S — CID 2158358

IUPACethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1
InChIInChI=1S/C18H18N4O4S/c1-2-26-18(25)21-9-7-20(8-10-21)17(24)13-11-12-15(27-13)19-14-5-3-4-6-22(14)16(12)23/h3-6,11H,2,7-10H2,1H3
InChIKeyOODXHJLIJWNJIH-UHFFFAOYSA-N
MW386.43 g/mol
LogP1.82
Rot. Bonds2

About ethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate

ethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate (PubChem CID 2158358) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is ethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate
PubChem CID2158358
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Nameethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1
InChIInChI=1S/C18H18N4O4S/c1-2-26-18(25)21-9-7-20(8-10-21)17(24)13-11-12-15(27-13)19-14-5-3-4-6-22(14)16(12)23/h3-6,11H,2,7-10H2,1H3
InChIKeyOODXHJLIJWNJIH-UHFFFAOYSA-N
XLogP1.82
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate 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

5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 2332720
5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 2333179
5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 4168621
ethyl 4-(4-oxopyrido[1,2-a]pyrimidine-3-carbonyl)piperazine-1-carboxylate
CID 16614782
ethyl 4-ethyl-5-methyl-2-[(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]thiophene-3-carboxylate
CID 3579780
N-[(2R)-1-methoxypropan-2-yl]-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 866592
10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 866629
N-methyl-2-oxo-N-phenyl-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 866567
N-benzhydryl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158393
N-naphthalen-1-yl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 2158404
ethyl (3R)-1-(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate
CID 2158475
10-methyl-5-(4-methylpiperazin-4-ium-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 3362114

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate (CID 2158358) is ethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1.
What is the InChIKey of ethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate?
The InChIKey is OODXHJLIJWNJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-2-26-18(25)21-9-7-20(8-10-21)17(24)13-11-12-15(27-13)19-14-5-3-4-6-22(14)16(12)23/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate?
ethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 2158358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).