3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine

C22H28N6O2S2 — CID 90275893

IUPAC3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine
SMILESc1nscc1Nc1nc(NC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)COCC3
InChIInChI=1S/C22H28N6O2S2/c1-3-16(28-6-9-29-10-7-28)4-2-14(1)24-20-19-17-5-8-30-12-18(17)32-21(19)27-22(26-20)25-15-11-23-31-13-15/h11,13-14,16H,1-10,12H2,(H2,24,25,26,27)
InChIKeyMCYQWORQRRANPG-UHFFFAOYSA-N
MW472.64 g/mol
LogP4.02
Rot. Bonds5

About 3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine

3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine (PubChem CID 90275893) has the molecular formula C22H28N6O2S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine.

Molecular Properties

Compound Name3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine
PubChem CID90275893
Molecular FormulaC22H28N6O2S2
Molecular Weight472.64 g/mol
Exact Mass472.17
IUPAC Name3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine
SMILESc1nscc1Nc1nc(NC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)COCC3
InChIInChI=1S/C22H28N6O2S2/c1-3-16(28-6-9-29-10-7-28)4-2-14(1)24-20-19-17-5-8-30-12-18(17)32-21(19)27-22(26-20)25-15-11-23-31-13-15/h11,13-14,16H,1-10,12H2,(H2,24,25,26,27)
InChIKeyMCYQWORQRRANPG-UHFFFAOYSA-N
XLogP4.02
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine?
The IUPAC name of 3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine (CID 90275893) is 3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine.
What is the SMILES notation for 3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine?
The canonical SMILES for 3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine is c1nscc1Nc1nc(NC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)COCC3.
What is the InChIKey of 3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine?
The InChIKey is MCYQWORQRRANPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S2/c1-3-16(28-6-9-29-10-7-28)4-2-14(1)24-20-19-17-5-8-30-12-18(17)32-21(19)27-22(26-20)25-15-11-23-31-13-15/h11,13-14,16H,1-10,12H2,(H2,24,25,26,27).
What are the key properties of 3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine?
3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine has a molecular weight of 472.64 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-morpholin-4-ylcyclohexyl)-5-N-(1,2-thiazol-4-yl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-3,5-diamine is sourced from PubChem (CID 90275893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).