2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid

C18H24N4O2S — CID 122062004

IUPAC2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2nc(C)nc3sc4c(c23)CCC4)C1
InChIInChI=1S/C18H24N4O2S/c1-3-22(9-15(23)24)12-7-11(8-12)21-17-16-13-5-4-6-14(13)25-18(16)20-10(2)19-17/h11-12H,3-9H2,1-2H3,(H,23,24)(H,19,20,21)
InChIKeyLSJRDTWWPNCWGF-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.84
Rot. Bonds6

About 2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid (PubChem CID 122062004) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid
PubChem CID122062004
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(Nc2nc(C)nc3sc4c(c23)CCC4)C1
InChIInChI=1S/C18H24N4O2S/c1-3-22(9-15(23)24)12-7-11(8-12)21-17-16-13-5-4-6-14(13)25-18(16)20-10(2)19-17/h11-12H,3-9H2,1-2H3,(H,23,24)(H,19,20,21)
InChIKeyLSJRDTWWPNCWGF-UHFFFAOYSA-N
XLogP2.84
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

10-methyl-N-(1-propylpiperidin-1-ium-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8567083
3-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 950943
N,N-dimethyl-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]acetamide
CID 9339663
(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 789820
3-hydroxy-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 74208935
N-[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethyl]benzamide
CID 3206605
N-benzyl-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9211564
6-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]hexanoate
CID 7242258
4-N,4-N-diethyl-2-methyl-1-N-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzene-1,4-diamine
CID 23850502
N-butyl-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2176613
(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)hydrazine
CID 16656117
N',N'-dimethyl-N-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)propane-1,3-diamine
CID 35477938

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid (CID 122062004) is 2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(Nc2nc(C)nc3sc4c(c23)CCC4)C1.
What is the InChIKey of 2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid?
The InChIKey is LSJRDTWWPNCWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-3-22(9-15(23)24)12-7-11(8-12)21-17-16-13-5-4-6-14(13)25-18(16)20-10(2)19-17/h11-12H,3-9H2,1-2H3,(H,23,24)(H,19,20,21).
What are the key properties of 2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid has a molecular weight of 360.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122062004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).