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

C18H26N4OS — CID 18156196

IUPACN-(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
SMILESCC(C)C(CNc1ncnc2sc3c(c12)CCC3)N1CCOCC1
InChIInChI=1S/C18H26N4OS/c1-12(2)14(22-6-8-23-9-7-22)10-19-17-16-13-4-3-5-15(13)24-18(16)21-11-20-17/h11-12,14H,3-10H2,1-2H3,(H,19,20,21)
InChIKeyJWGGNSDXSXBZSA-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.95
Rot. Bonds5

About 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

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 (PubChem CID 18156196) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID18156196
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC NameN-(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
SMILESCC(C)C(CNc1ncnc2sc3c(c12)CCC3)N1CCOCC1
InChIInChI=1S/C18H26N4OS/c1-12(2)14(22-6-8-23-9-7-22)10-19-17-16-13-4-3-5-15(13)24-18(16)21-11-20-17/h11-12,14H,3-10H2,1-2H3,(H,19,20,21)
InChIKeyJWGGNSDXSXBZSA-UHFFFAOYSA-N
XLogP2.95
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)propan-2-ol
CID 2926596
N-(2-methylpropyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 4689752
N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 17482448
6-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)thieno[2,3-d]pyrimidin-4-amine
CID 133408697
7-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18293029
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2466329
N-[2-(4-methyl-1,2,4-triazol-3-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 86818810
N-prop-2-ynyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9251866
N'-tert-butyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 133289628
N',N'-dimethyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)propane-1,3-diamine;hydrochloride
CID 52997951
N-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 911634
N-[(2S)-pentan-2-yl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 7831257

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(CNc1ncnc2sc3c(c12)CCC3)N1CCOCC1.
What is the InChIKey of 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?
The InChIKey is JWGGNSDXSXBZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-12(2)14(22-6-8-23-9-7-22)10-19-17-16-13-4-3-5-15(13)24-18(16)21-11-20-17/h11-12,14H,3-10H2,1-2H3,(H,19,20,21).
What are the key properties of 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?
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 has a molecular weight of 346.50 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18156196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).