12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

C18H26N4OS2 — CID 2029353

IUPAC12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
SMILESCCCSc1nc(N2CCNCC2)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C18H26N4OS2/c1-4-9-24-17-20-15(22-7-5-19-6-8-22)14-12-10-18(2,3)23-11-13(12)25-16(14)21-17/h19H,4-11H2,1-3H3
InChIKeyDGOHPCXBAKGGRO-UHFFFAOYSA-N
MW378.57 g/mol
LogP3.45
Rot. Bonds4

About 12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (PubChem CID 2029353) has the molecular formula C18H26N4OS2 and a molecular weight of 378.57 g/mol. Its IUPAC name is 12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.

Molecular Properties

Compound Name12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
PubChem CID2029353
Molecular FormulaC18H26N4OS2
Molecular Weight378.57 g/mol
Exact Mass378.15
IUPAC Name12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
SMILESCCCSc1nc(N2CCNCC2)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C18H26N4OS2/c1-4-9-24-17-20-15(22-7-5-19-6-8-22)14-12-10-18(2,3)23-11-13(12)25-16(14)21-17/h19H,4-11H2,1-3H3
InChIKeyDGOHPCXBAKGGRO-UHFFFAOYSA-N
XLogP3.45
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.57
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate
CID 3670348
N-(2-methoxyethyl)-12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 3804121
(12R)-12-ethyl-12-methyl-3-methylsulfanyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 7506359
ethyl 4-(12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazine-1-carboxylate
CID 3262743
N-(4-chlorophenyl)-2-[(12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-yl)sulfanyl]acetamide
CID 3472643
(12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)hydrazine
CID 3842041
(2R)-2-[(5-butylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]butan-1-ol
CID 7707325
3-(4-benzylpiperidin-1-yl)-12-ethyl-5-ethylsulfanyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
CID 3928373
5-butylsulfanyl-N-(3-methoxypropyl)-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 2031213
N-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 2008482
7-ethylsulfanyl-5,14,14-trimethyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 5175260
N-benzyl-12-ethyl-12-methyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 4681336

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The IUPAC name of 12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene (CID 2029353) is 12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene.
What is the SMILES notation for 12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The canonical SMILES for 12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is CCCSc1nc(N2CCNCC2)c2c3c(sc2n1)COC(C)(C)C3.
What is the InChIKey of 12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
The InChIKey is DGOHPCXBAKGGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS2/c1-4-9-24-17-20-15(22-7-5-19-6-8-22)14-12-10-18(2,3)23-11-13(12)25-16(14)21-17/h19H,4-11H2,1-3H3.
What are the key properties of 12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene?
12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene has a molecular weight of 378.57 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-3-piperazin-1-yl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene is sourced from PubChem (CID 2029353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).