2-[(3R)-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]acetamide

C21H29N5O2S — CID 86343291

IUPAC2-[(3R)-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]acetamide
SMILESNC(=O)C[C@H]1CCc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c21
InChIInChI=1S/C21H29N5O2S/c22-17(27)11-13-1-6-16-18(13)19-20(23-12-24-21(19)29-16)25-14-2-4-15(5-3-14)26-7-9-28-10-8-26/h12-15H,1-11H2,(H2,22,27)(H,23,24,25)/t13-,14?,15?/m1/s1
InChIKeyPVWQZZSRECSKPI-WLYUNCDWSA-N
MW415.56 g/mol
LogP2.65
Rot. Bonds5

About 2-[(3R)-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]acetamide

2-[(3R)-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]acetamide (PubChem CID 86343291) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 2-[(3R)-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]acetamide.

Molecular Properties

Compound Name2-[(3R)-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]acetamide
PubChem CID86343291
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name2-[(3R)-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]acetamide
SMILESNC(=O)C[C@H]1CCc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c21
InChIInChI=1S/C21H29N5O2S/c22-17(27)11-13-1-6-16-18(13)19-20(23-12-24-21(19)29-16)25-14-2-4-15(5-3-14)26-7-9-28-10-8-26/h12-15H,1-11H2,(H2,22,27)(H,23,24,25)/t13-,14?,15?/m1/s1
InChIKeyPVWQZZSRECSKPI-WLYUNCDWSA-N
XLogP2.65
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3R)-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]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-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]acetamide?
The IUPAC name of 2-[(3R)-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]acetamide (CID 86343291) is 2-[(3R)-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]acetamide.
What is the SMILES notation for 2-[(3R)-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]acetamide?
The canonical SMILES for 2-[(3R)-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]acetamide is NC(=O)C[C@H]1CCc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c21.
What is the InChIKey of 2-[(3R)-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]acetamide?
The InChIKey is PVWQZZSRECSKPI-WLYUNCDWSA-N. The full InChI is InChI=1S/C21H29N5O2S/c22-17(27)11-13-1-6-16-18(13)19-20(23-12-24-21(19)29-16)25-14-2-4-15(5-3-14)26-7-9-28-10-8-26/h12-15H,1-11H2,(H2,22,27)(H,23,24,25)/t13-,14?,15?/m1/s1.
What are the key properties of 2-[(3R)-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]acetamide?
2-[(3R)-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]acetamide has a molecular weight of 415.56 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-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]acetamide is sourced from PubChem (CID 86343291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).