4-(5-ethyl-4-pyridin-4-yl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine

C23H23N5OS2 — CID 171349592

IUPAC4-(5-ethyl-4-pyridin-4-yl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine
SMILESCCc1sc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)nc1-c1ccncc1
InChIInChI=1S/C23H23N5OS2/c1-2-20-21(16-7-9-24-10-8-16)27-22(31-20)19-15-30-23(26-19)25-17-3-5-18(6-4-17)28-11-13-29-14-12-28/h3-10,15H,2,11-14H2,1H3,(H,25,26)
InChIKeyNPDJSUQIELHWDQ-UHFFFAOYSA-N
MW449.61 g/mol
LogP5.47
Rot. Bonds6

About 4-(5-ethyl-4-pyridin-4-yl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine

4-(5-ethyl-4-pyridin-4-yl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine (PubChem CID 171349592) has the molecular formula C23H23N5OS2 and a molecular weight of 449.61 g/mol. Its IUPAC name is 4-(5-ethyl-4-pyridin-4-yl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(5-ethyl-4-pyridin-4-yl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine
PubChem CID171349592
Molecular FormulaC23H23N5OS2
Molecular Weight449.61 g/mol
Exact Mass449.13
IUPAC Name4-(5-ethyl-4-pyridin-4-yl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine
SMILESCCc1sc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)nc1-c1ccncc1
InChIInChI=1S/C23H23N5OS2/c1-2-20-21(16-7-9-24-10-8-16)27-22(31-20)19-15-30-23(26-19)25-17-3-5-18(6-4-17)28-11-13-29-14-12-28/h3-10,15H,2,11-14H2,1H3,(H,25,26)
InChIKeyNPDJSUQIELHWDQ-UHFFFAOYSA-N
XLogP5.47
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.61
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-4-pyridin-4-yl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(5-ethyl-4-pyridin-4-yl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine (CID 171349592) is 4-(5-ethyl-4-pyridin-4-yl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(5-ethyl-4-pyridin-4-yl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(5-ethyl-4-pyridin-4-yl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine is CCc1sc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)nc1-c1ccncc1.
What is the InChIKey of 4-(5-ethyl-4-pyridin-4-yl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine?
The InChIKey is NPDJSUQIELHWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS2/c1-2-20-21(16-7-9-24-10-8-16)27-22(31-20)19-15-30-23(26-19)25-17-3-5-18(6-4-17)28-11-13-29-14-12-28/h3-10,15H,2,11-14H2,1H3,(H,25,26).
What are the key properties of 4-(5-ethyl-4-pyridin-4-yl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine?
4-(5-ethyl-4-pyridin-4-yl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine has a molecular weight of 449.61 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-4-pyridin-4-yl-1,3-thiazol-2-yl)-N-(4-morpholin-4-ylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 171349592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).