7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

C24H25N5OS — CID 28976566

IUPAC7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESC[C@@H](Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCC3)c1ccccc1
InChIInChI=1S/C24H25N5OS/c1-15(16-6-3-2-4-7-16)27-22-21-20(25-14-26-22)19-17-8-5-9-18(17)23(28-24(19)31-21)29-10-12-30-13-11-29/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,25,26,27)/t15-/m1/s1
InChIKeyWHPNHSHDKINEHH-OAHLLOKOSA-N
MW431.57 g/mol
LogP4.74
Rot. Bonds4

About 7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (PubChem CID 28976566) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.

Molecular Properties

Compound Name7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
PubChem CID28976566
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESC[C@@H](Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCC3)c1ccccc1
InChIInChI=1S/C24H25N5OS/c1-15(16-6-3-2-4-7-16)27-22-21-20(25-14-26-22)19-17-8-5-9-18(17)23(28-24(19)31-21)29-10-12-30-13-11-29/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,25,26,27)/t15-/m1/s1
InChIKeyWHPNHSHDKINEHH-OAHLLOKOSA-N
XLogP4.74
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The IUPAC name of 7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (CID 28976566) is 7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.
What is the SMILES notation for 7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The canonical SMILES for 7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is C[C@@H](Nc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCC3)c1ccccc1.
What is the InChIKey of 7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The InChIKey is WHPNHSHDKINEHH-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-15(16-6-3-2-4-7-16)27-22-21-20(25-14-26-22)19-17-8-5-9-18(17)23(28-24(19)31-21)29-10-12-30-13-11-29/h2-4,6-7,14-15H,5,8-13H2,1H3,(H,25,26,27)/t15-/m1/s1.
What are the key properties of 7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine has a molecular weight of 431.57 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-morpholin-4-yl-N-[(1R)-1-phenylethyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is sourced from PubChem (CID 28976566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).