6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one

C21H30N2O2S2 — CID 171987427

IUPAC6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one
SMILESCCCCSc1c2sc3c(c2nc(=O)n1C1CCCCC1)COC(C)(C)C3
InChIInChI=1S/C21H30N2O2S2/c1-4-5-11-26-19-18-17(15-13-25-21(2,3)12-16(15)27-18)22-20(24)23(19)14-9-7-6-8-10-14/h14H,4-13H2,1-3H3
InChIKeyPERBLPLJVXBYRW-UHFFFAOYSA-N
MW406.62 g/mol
LogP5.71
Rot. Bonds5

About 6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one

6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one (PubChem CID 171987427) has the molecular formula C21H30N2O2S2 and a molecular weight of 406.62 g/mol. Its IUPAC name is 6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one.

Molecular Properties

Compound Name6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one
PubChem CID171987427
Molecular FormulaC21H30N2O2S2
Molecular Weight406.62 g/mol
Exact Mass406.17
IUPAC Name6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one
SMILESCCCCSc1c2sc3c(c2nc(=O)n1C1CCCCC1)COC(C)(C)C3
InChIInChI=1S/C21H30N2O2S2/c1-4-5-11-26-19-18-17(15-13-25-21(2,3)12-16(15)27-18)22-20(24)23(19)14-9-7-6-8-10-14/h14H,4-13H2,1-3H3
InChIKeyPERBLPLJVXBYRW-UHFFFAOYSA-N
XLogP5.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.62
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one 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

11,11-dimethyl-4-(2-methylprop-2-enyl)-5-propylsulfanyl-12-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 23940653
11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one
CID 135654255
13-hexylsulfanyl-4,4-dimethyl-8-pyrrolidin-1-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 3320440
11,11-dimethyl-4-(2-methylprop-2-enyl)-5-methylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
CID 23876552
11,11-dimethyl-4-(phenylsulfanylmethyl)-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
CID 171987366
6-[2-(4-chlorophenyl)-2-oxoethyl]-4-cyclohexyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dione
CID 4874164
14-butylsulfanyl-13-cyclohexyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),14-hexaen-12-one
CID 3699798
ethyl (1E)-N-(5-cyclohexyl-12,12-dimethyl-3-oxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)methanimidate
CID 6881634
4-(4-methoxyphenyl)-11,11-dimethyl-5-(2-methylprop-2-enylsulfanyl)-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
CID 23880006
11,11-dimethyl-4-(2-phenylethyl)-5-propylsulfanyl-12-oxa-2-thia-4,6-diazatricyclo[7.4.0.03,7]trideca-1(9),3(7),5-trien-8-one
CID 23794711
5-butylsulfanyl-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2984732
(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

Frequently Asked Questions

What is the IUPAC name of 6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one?
The IUPAC name of 6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one (CID 171987427) is 6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one.
What is the SMILES notation for 6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one?
The canonical SMILES for 6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one is CCCCSc1c2sc3c(c2nc(=O)n1C1CCCCC1)COC(C)(C)C3.
What is the InChIKey of 6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one?
The InChIKey is PERBLPLJVXBYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S2/c1-4-5-11-26-19-18-17(15-13-25-21(2,3)12-16(15)27-18)22-20(24)23(19)14-9-7-6-8-10-14/h14H,4-13H2,1-3H3.
What are the key properties of 6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one?
6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one has a molecular weight of 406.62 g/mol, XLogP of 5.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-5-cyclohexyl-11,11-dimethyl-12-oxa-8-thia-3,5-diazatricyclo[7.4.0.02,7]trideca-1(9),2,6-trien-4-one is sourced from PubChem (CID 171987427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).