4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine

C20H27N3OS — CID 149271926

IUPAC4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine
SMILESc1nc(CC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C20H27N3OS/c1-2-16-18(3-1)25-20-19(16)17(21-13-22-20)12-14-4-6-15(7-5-14)23-8-10-24-11-9-23/h13-15H,1-12H2
InChIKeyXRGDNSJHHMEQSP-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.61
Rot. Bonds3

About 4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine

4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine (PubChem CID 149271926) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine.

Molecular Properties

Compound Name4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine
PubChem CID149271926
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine
SMILESc1nc(CC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C20H27N3OS/c1-2-16-18(3-1)25-20-19(16)17(21-13-22-20)12-14-4-6-15(7-5-14)23-8-10-24-11-9-23/h13-15H,1-12H2
InChIKeyXRGDNSJHHMEQSP-UHFFFAOYSA-N
XLogP3.61
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine with MolForge

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Related Compounds

4-[4-(8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yloxy)cyclohexyl]morpholine
CID 86695248
N,N-dimethyl-4-[2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethyl]cyclohexan-1-amine
CID 122607327
4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 110172539
4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 133315625
[1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperidin-3-yl]methanol
CID 17424305
12-(4-morpholin-4-ylcyclohexyl)oxy-N-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-amine
CID 86344702
[(3S)-12-[(4-morpholin-4-ylcyclohexyl)amino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]methanol
CID 86695264
N-(3-methyl-2-morpholin-4-ylbutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 18156196
8-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 133298049
12-N-(4-morpholin-4-ylcyclohexyl)-10-N-(1H-pyrazol-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine
CID 90287206
2-N-(1H-imidazol-2-yl)-4-N-(4-morpholin-4-ylcyclohexyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine
CID 90271810
4-N-(4-morpholin-4-ylcyclohexyl)-4-N-(1,3-oxazol-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-diamine
CID 118916529

Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine?
The IUPAC name of 4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine (CID 149271926) is 4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine.
What is the SMILES notation for 4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine?
The canonical SMILES for 4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine is c1nc(CC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine?
The InChIKey is XRGDNSJHHMEQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-2-16-18(3-1)25-20-19(16)17(21-13-22-20)12-14-4-6-15(7-5-14)23-8-10-24-11-9-23/h13-15H,1-12H2.
What are the key properties of 4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine?
4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine has a molecular weight of 357.52 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylmethyl)cyclohexyl]morpholine is sourced from PubChem (CID 149271926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).