N-ethyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C16H22N4OS — CID 2572787

IUPACN-ethyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCCNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C16H22N4OS/c1-2-17-15-14-11-4-3-5-12(11)22-16(14)19-13(18-15)10-20-6-8-21-9-7-20/h2-10H2,1H3,(H,17,18,19)
InChIKeyVCMZDCZDHKEKQF-UHFFFAOYSA-N
MW318.45 g/mol
LogP2.44
Rot. Bonds4

About N-ethyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-ethyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 2572787) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is N-ethyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-ethyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID2572787
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC NameN-ethyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCCNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3
InChIInChI=1S/C16H22N4OS/c1-2-17-15-14-11-4-3-5-12(11)22-16(14)19-13(18-15)10-20-6-8-21-9-7-20/h2-10H2,1H3,(H,17,18,19)
InChIKeyVCMZDCZDHKEKQF-UHFFFAOYSA-N
XLogP2.44
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

12-Chloro-10-[(morpholin-4-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.0,2,6]dodeca-1(12),2(6),8,10-tetraene
CID 2402633
2,7-Dimethyl-4-(piperazin-1-yl)-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidine
CID 3207225
4-N,4-N-dimethyl-1-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)cyclohexane-1,4-diamine
CID 57519811
3-(7-Methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-pyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylamino)-propa n-1-ol
CID 2009708
2-Methyl-4-piperazin-1-yl-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d]pyrimidine
CID 2047262
2-Methyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 2047299
2-Methyl-4-(4-methyl(1,4-diazaperhydroepinyl))-5,6,7-trihydrocyclopenta[2,1-d] pyrimidino[4,5-b]thiophene
CID 675366
5,6-dimethyl-N-[2-methyl-2-(4-morpholinyl)propyl]-4-thieno[2,3-d]pyrimidinamine
CID 2571309
7-methyl-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2922119
7-Ethyl-4-morpholin-4-yl-5,6,7,8-tetrahydrobenzo[b]thiopheno[2,3-d]pyrimidine
CID 3000111
2-[[5-Phenyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]butan-1-ol
CID 4876691
2-[(10-Methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 1587939

Frequently Asked Questions

What is the IUPAC name of N-ethyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-ethyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 2572787) is N-ethyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-ethyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-ethyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is CCNc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3.
What is the InChIKey of N-ethyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is VCMZDCZDHKEKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-2-17-15-14-11-4-3-5-12(11)22-16(14)19-13(18-15)10-20-6-8-21-9-7-20/h2-10H2,1H3,(H,17,18,19).
What are the key properties of N-ethyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-ethyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 318.45 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 2572787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).