1-[(7-propan-2-yl-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-yl)amino]propan-2-ol

C18H22N4OS — CID 3967595

IUPAC1-[(7-propan-2-yl-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-yl)amino]propan-2-ol
SMILESCC(O)CNc1ncnc2c1sc1nc(C(C)C)c3c(c12)CCC3
InChIInChI=1S/C18H22N4OS/c1-9(2)14-12-6-4-5-11(12)13-15-16(24-18(13)22-14)17(21-8-20-15)19-7-10(3)23/h8-10,23H,4-7H2,1-3H3,(H,19,20,21)
InChIKeySEGKLJFQVKTGFX-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.64
Rot. Bonds4

About 1-[(7-propan-2-yl-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-yl)amino]propan-2-ol

1-[(7-propan-2-yl-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-yl)amino]propan-2-ol (PubChem CID 3967595) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-[(7-propan-2-yl-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-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[(7-propan-2-yl-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-yl)amino]propan-2-ol
PubChem CID3967595
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name1-[(7-propan-2-yl-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-yl)amino]propan-2-ol
SMILESCC(O)CNc1ncnc2c1sc1nc(C(C)C)c3c(c12)CCC3
InChIInChI=1S/C18H22N4OS/c1-9(2)14-12-6-4-5-11(12)13-15-16(24-18(13)22-14)17(21-8-20-15)19-7-10(3)23/h8-10,23H,4-7H2,1-3H3,(H,19,20,21)
InChIKeySEGKLJFQVKTGFX-UHFFFAOYSA-N
XLogP3.64
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(7-propan-2-yl-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-yl)amino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7-propan-2-yl-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-yl)amino]propan-2-ol?
The IUPAC name of 1-[(7-propan-2-yl-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-yl)amino]propan-2-ol (CID 3967595) is 1-[(7-propan-2-yl-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-yl)amino]propan-2-ol.
What is the SMILES notation for 1-[(7-propan-2-yl-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-yl)amino]propan-2-ol?
The canonical SMILES for 1-[(7-propan-2-yl-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-yl)amino]propan-2-ol is CC(O)CNc1ncnc2c1sc1nc(C(C)C)c3c(c12)CCC3.
What is the InChIKey of 1-[(7-propan-2-yl-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-yl)amino]propan-2-ol?
The InChIKey is SEGKLJFQVKTGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-9(2)14-12-6-4-5-11(12)13-15-16(24-18(13)22-14)17(21-8-20-15)19-7-10(3)23/h8-10,23H,4-7H2,1-3H3,(H,19,20,21).
What are the key properties of 1-[(7-propan-2-yl-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-yl)amino]propan-2-ol?
1-[(7-propan-2-yl-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-yl)amino]propan-2-ol has a molecular weight of 342.47 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-propan-2-yl-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-yl)amino]propan-2-ol is sourced from PubChem (CID 3967595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).