12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C20H28N4S — CID 35477905

IUPAC12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCc1nc(N2CCN(C3CCCCC3)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C20H28N4S/c1-14-21-19(18-16-8-5-9-17(16)25-20(18)22-14)24-12-10-23(11-13-24)15-6-3-2-4-7-15/h15H,2-13H2,1H3
InChIKeyYPCDNRYWYWKZET-UHFFFAOYSA-N
MW356.54 g/mol
LogP3.94
Rot. Bonds2

About 12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 35477905) has the molecular formula C20H28N4S and a molecular weight of 356.54 g/mol. Its IUPAC name is 12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID35477905
Molecular FormulaC20H28N4S
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC Name12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCc1nc(N2CCN(C3CCCCC3)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C20H28N4S/c1-14-21-19(18-16-8-5-9-17(16)25-20(18)22-14)24-12-10-23(11-13-24)15-6-3-2-4-7-15/h15H,2-13H2,1H3
InChIKeyYPCDNRYWYWKZET-UHFFFAOYSA-N
XLogP3.94
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene with MolForge

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Related Compounds

2-methyl-4-pyrrolidin-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 700882
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CID 755725
1-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidine-4-carboxamide
CID 9282408
1-[4-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 858953
2-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]propan-2-ol
CID 172900922
2-methyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 36657321
(2R,6R)-2,6-dimethyl-4-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)morpholine
CID 722581
12-[4-(3,4-dichlorophenyl)piperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 982701
12-[4-(2-fluorophenyl)piperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 1068766
12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 2399742
12-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 35477883
1,1,3-trimethyl-3-[1-(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]urea
CID 166603690

Frequently Asked Questions

What is the IUPAC name of 12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 35477905) is 12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is Cc1nc(N2CCN(C3CCCCC3)CC2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is YPCDNRYWYWKZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4S/c1-14-21-19(18-16-8-5-9-17(16)25-20(18)22-14)24-12-10-23(11-13-24)15-6-3-2-4-7-15/h15H,2-13H2,1H3.
What are the key properties of 12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 356.54 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-cyclohexylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 35477905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).