ethane;N-ethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;propan-1-amine

C22H34N6S — CID 172595478

IUPACethane;N-ethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;propan-1-amine
SMILESCC.CCCN.CCNc1cc2sc(-c3ccc(N4CCCC4)nc3)nc2cn1
InChIInChI=1S/C17H19N5S.C3H9N.C2H6/c1-2-18-15-9-14-13(11-19-15)21-17(23-14)12-5-6-16(20-10-12)22-7-3-4-8-22;1-2-3-4;1-2/h5-6,9-11H,2-4,7-8H2,1H3,(H,18,19);2-4H2,1H3;1-2H3
InChIKeyRCCJTIJXJDSQNM-UHFFFAOYSA-N
MW414.62 g/mol
LogP5.17
Rot. Bonds5

About ethane;N-ethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;propan-1-amine

ethane;N-ethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;propan-1-amine (PubChem CID 172595478) has the molecular formula C22H34N6S and a molecular weight of 414.62 g/mol. Its IUPAC name is ethane;N-ethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;propan-1-amine.

Molecular Properties

Compound Nameethane;N-ethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;propan-1-amine
PubChem CID172595478
Molecular FormulaC22H34N6S
Molecular Weight414.62 g/mol
Exact Mass414.26
IUPAC Nameethane;N-ethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;propan-1-amine
SMILESCC.CCCN.CCNc1cc2sc(-c3ccc(N4CCCC4)nc3)nc2cn1
InChIInChI=1S/C17H19N5S.C3H9N.C2H6/c1-2-18-15-9-14-13(11-19-15)21-17(23-14)12-5-6-16(20-10-12)22-7-3-4-8-22;1-2-3-4;1-2/h5-6,9-11H,2-4,7-8H2,1H3,(H,18,19);2-4H2,1H3;1-2H3
InChIKeyRCCJTIJXJDSQNM-UHFFFAOYSA-N
XLogP5.17
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.62
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;propan-1-amine?
The IUPAC name of ethane;N-ethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;propan-1-amine (CID 172595478) is ethane;N-ethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;propan-1-amine.
What is the SMILES notation for ethane;N-ethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;propan-1-amine?
The canonical SMILES for ethane;N-ethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;propan-1-amine is CC.CCCN.CCNc1cc2sc(-c3ccc(N4CCCC4)nc3)nc2cn1.
What is the InChIKey of ethane;N-ethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;propan-1-amine?
The InChIKey is RCCJTIJXJDSQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S.C3H9N.C2H6/c1-2-18-15-9-14-13(11-19-15)21-17(23-14)12-5-6-16(20-10-12)22-7-3-4-8-22;1-2-3-4;1-2/h5-6,9-11H,2-4,7-8H2,1H3,(H,18,19);2-4H2,1H3;1-2H3.
What are the key properties of ethane;N-ethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;propan-1-amine?
ethane;N-ethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;propan-1-amine has a molecular weight of 414.62 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-2-(6-pyrrolidin-1-yl-3-pyridinyl)-[1,3]thiazolo[4,5-c]pyridin-6-amine;propan-1-amine is sourced from PubChem (CID 172595478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).