2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide

C18H25N5OS — CID 131993793

IUPAC2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide
SMILESCN(CC(N)=O)[C@H]1CCCC(C2CCc3sc4ncnc(N)c4c32)C1
InChIInChI=1S/C18H25N5OS/c1-23(8-14(19)24)11-4-2-3-10(7-11)12-5-6-13-15(12)16-17(20)21-9-22-18(16)25-13/h9-12H,2-8H2,1H3,(H2,19,24)(H2,20,21,22)/t10?,11-,12?/m0/s1
InChIKeyCPJQGZUASPMKKM-CXQJBGSLSA-N
MW359.50 g/mol
LogP2.28
Rot. Bonds4

About 2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide

2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide (PubChem CID 131993793) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide.

Molecular Properties

Compound Name2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide
PubChem CID131993793
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide
SMILESCN(CC(N)=O)[C@H]1CCCC(C2CCc3sc4ncnc(N)c4c32)C1
InChIInChI=1S/C18H25N5OS/c1-23(8-14(19)24)11-4-2-3-10(7-11)12-5-6-13-15(12)16-17(20)21-9-22-18(16)25-13/h9-12H,2-8H2,1H3,(H2,19,24)(H2,20,21,22)/t10?,11-,12?/m0/s1
InChIKeyCPJQGZUASPMKKM-CXQJBGSLSA-N
XLogP2.28
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide with MolForge

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Related Compounds

3-[(3S)-3-[methyl(2-methylpropyl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 131993792
3-[(3S)-3-[methyl(oxan-4-yl)amino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 131993679
3-[(3S)-3-[2-(3-chlorophenyl)ethyl-methylamino]cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 131993872
1-N-[5-[3-[3-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]propyl]phenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]-4-N-(2-fluoroethyl)-4-N-methylcyclohexane-1,4-diamine
CID 131993798
2-[cyclohexyl(methyl)amino]acetamide
CID 22200523
2-[(3-aminocyclohexyl)-methylamino]acetamide
CID 79467648
(7S)-4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 135240134
(2R)-2-hydroxy-3-[(3R)-12-[4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
CID 86344886
12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide
CID 144752336
(2R)-3-[(3R)-12-[4-(dimethylamino)cyclohexyl]oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]-2-hydroxypropanamide
CID 71667678
(3-amino-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl)-(1-ethylsulfonylpiperidin-4-yl)methanone
CID 25391666
2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide
CID 123690672

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide?
The IUPAC name of 2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide (CID 131993793) is 2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide.
What is the SMILES notation for 2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide?
The canonical SMILES for 2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide is CN(CC(N)=O)[C@H]1CCCC(C2CCc3sc4ncnc(N)c4c32)C1.
What is the InChIKey of 2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide?
The InChIKey is CPJQGZUASPMKKM-CXQJBGSLSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-23(8-14(19)24)11-4-2-3-10(7-11)12-5-6-13-15(12)16-17(20)21-9-22-18(16)25-13/h9-12H,2-8H2,1H3,(H2,19,24)(H2,20,21,22)/t10?,11-,12?/m0/s1.
What are the key properties of 2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide?
2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide has a molecular weight of 359.50 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-3-(12-amino-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)cyclohexyl]-methylamino]acetamide is sourced from PubChem (CID 131993793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).