N-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane

C23H23N5OS2 — CID 157213899

IUPACN-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane
SMILESC.Cc1csc(Nc2ncc(Sc3ccnc4c3CNC4)cc2Oc2ccccc2)n1
InChIInChI=1S/C22H19N5OS2.CH4/c1-14-13-29-22(26-14)27-21-19(28-15-5-3-2-4-6-15)9-16(10-25-21)30-20-7-8-24-18-12-23-11-17(18)20;/h2-10,13,23H,11-12H2,1H3,(H,25,26,27);1H4
InChIKeyASEUOUKRWVCPBX-UHFFFAOYSA-N
MW449.61 g/mol
LogP6.17
Rot. Bonds6

About N-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane

N-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane (PubChem CID 157213899) has the molecular formula C23H23N5OS2 and a molecular weight of 449.61 g/mol. Its IUPAC name is N-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane.

Molecular Properties

Compound NameN-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane
PubChem CID157213899
Molecular FormulaC23H23N5OS2
Molecular Weight449.61 g/mol
Exact Mass449.13
IUPAC NameN-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane
SMILESC.Cc1csc(Nc2ncc(Sc3ccnc4c3CNC4)cc2Oc2ccccc2)n1
InChIInChI=1S/C22H19N5OS2.CH4/c1-14-13-29-22(26-14)27-21-19(28-15-5-3-2-4-6-15)9-16(10-25-21)30-20-7-8-24-18-12-23-11-17(18)20;/h2-10,13,23H,11-12H2,1H3,(H,25,26,27);1H4
InChIKeyASEUOUKRWVCPBX-UHFFFAOYSA-N
XLogP6.17
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.61
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane?
The IUPAC name of N-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane (CID 157213899) is N-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane.
What is the SMILES notation for N-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane?
The canonical SMILES for N-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane is C.Cc1csc(Nc2ncc(Sc3ccnc4c3CNC4)cc2Oc2ccccc2)n1.
What is the InChIKey of N-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane?
The InChIKey is ASEUOUKRWVCPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5OS2.CH4/c1-14-13-29-22(26-14)27-21-19(28-15-5-3-2-4-6-15)9-16(10-25-21)30-20-7-8-24-18-12-23-11-17(18)20;/h2-10,13,23H,11-12H2,1H3,(H,25,26,27);1H4.
What are the key properties of N-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane?
N-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane has a molecular weight of 449.61 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-4-ylsulfanyl)-3-phenoxy-2-pyridinyl]-4-methyl-1,3-thiazol-2-amine;methane is sourced from PubChem (CID 157213899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).