3-amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one

C20H22N6O2S — CID 70683114

IUPAC3-amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one
SMILESNCCC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIInChI=1S/C20H22N6O2S/c21-3-1-17(27)14-9-15(12-22-11-14)18-13-24-20(29-18)25-19-10-16(2-4-23-19)26-5-7-28-8-6-26/h2,4,9-13H,1,3,5-8,21H2,(H,23,24,25)
InChIKeyYBBVSMWRDQQUCC-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.71
Rot. Bonds7

About 3-amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one

3-amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one (PubChem CID 70683114) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one
PubChem CID70683114
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name3-amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one
SMILESNCCC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1
InChIInChI=1S/C20H22N6O2S/c21-3-1-17(27)14-9-15(12-22-11-14)18-13-24-20(29-18)25-19-10-16(2-4-23-19)26-5-7-28-8-6-26/h2,4,9-13H,1,3,5-8,21H2,(H,23,24,25)
InChIKeyYBBVSMWRDQQUCC-UHFFFAOYSA-N
XLogP2.71
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one?
The IUPAC name of 3-amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one (CID 70683114) is 3-amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one?
The canonical SMILES for 3-amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one is NCCC(=O)c1cncc(-c2cnc(Nc3cc(N4CCOCC4)ccn3)s2)c1.
What is the InChIKey of 3-amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one?
The InChIKey is YBBVSMWRDQQUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c21-3-1-17(27)14-9-15(12-22-11-14)18-13-24-20(29-18)25-19-10-16(2-4-23-19)26-5-7-28-8-6-26/h2,4,9-13H,1,3,5-8,21H2,(H,23,24,25).
What are the key properties of 3-amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one?
3-amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one has a molecular weight of 410.50 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[5-[2-[(4-morpholin-4-yl-2-pyridinyl)amino]-1,3-thiazol-5-yl]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 70683114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).