N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]prop-2-enamide

C23H25N5O3S — CID 155589621

IUPACN-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)N(C)CC(=O)NCCOc1cc(C)nc(Nc2ncc(-c3ccccc3)s2)c1
InChIInChI=1S/C23H25N5O3S/c1-4-22(30)28(3)15-21(29)24-10-11-31-18-12-16(2)26-20(13-18)27-23-25-14-19(32-23)17-8-6-5-7-9-17/h4-9,12-14H,1,10-11,15H2,2-3H3,(H,24,29)(H,25,26,27)
InChIKeyXRPUKCFRKNBJPT-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.40
Rot. Bonds10

About N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]prop-2-enamide

N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]prop-2-enamide (PubChem CID 155589621) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]prop-2-enamide
PubChem CID155589621
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)N(C)CC(=O)NCCOc1cc(C)nc(Nc2ncc(-c3ccccc3)s2)c1
InChIInChI=1S/C23H25N5O3S/c1-4-22(30)28(3)15-21(29)24-10-11-31-18-12-16(2)26-20(13-18)27-23-25-14-19(32-23)17-8-6-5-7-9-17/h4-9,12-14H,1,10-11,15H2,2-3H3,(H,24,29)(H,25,26,27)
InChIKeyXRPUKCFRKNBJPT-UHFFFAOYSA-N
XLogP3.40
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]prop-2-enamide (CID 155589621) is N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]prop-2-enamide is C=CC(=O)N(C)CC(=O)NCCOc1cc(C)nc(Nc2ncc(-c3ccccc3)s2)c1.
What is the InChIKey of N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]prop-2-enamide?
The InChIKey is XRPUKCFRKNBJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-4-22(30)28(3)15-21(29)24-10-11-31-18-12-16(2)26-20(13-18)27-23-25-14-19(32-23)17-8-6-5-7-9-17/h4-9,12-14H,1,10-11,15H2,2-3H3,(H,24,29)(H,25,26,27).
What are the key properties of N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]prop-2-enamide?
N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]prop-2-enamide has a molecular weight of 451.55 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethylamino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 155589621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).