(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide

C24H27N5O3S — CID 155589722

IUPAC(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)NCCOc1cc(C)nc(Nc2ncc(-c3ccccc3)s2)c1
InChIInChI=1S/C24H27N5O3S/c1-5-22(30)29(4)17(3)23(31)25-11-12-32-19-13-16(2)27-21(14-19)28-24-26-15-20(33-24)18-9-7-6-8-10-18/h5-10,13-15,17H,1,11-12H2,2-4H3,(H,25,31)(H,26,27,28)/t17-/m0/s1
InChIKeyHPUNQTDHADFRAU-KRWDZBQOSA-N
MW465.58 g/mol
LogP3.79
Rot. Bonds10

About (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide

(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide (PubChem CID 155589722) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
PubChem CID155589722
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide
SMILESC=CC(=O)N(C)[C@@H](C)C(=O)NCCOc1cc(C)nc(Nc2ncc(-c3ccccc3)s2)c1
InChIInChI=1S/C24H27N5O3S/c1-5-22(30)29(4)17(3)23(31)25-11-12-32-19-13-16(2)27-21(14-19)28-24-26-15-20(33-24)18-9-7-6-8-10-18/h5-10,13-15,17H,1,11-12H2,2-4H3,(H,25,31)(H,26,27,28)/t17-/m0/s1
InChIKeyHPUNQTDHADFRAU-KRWDZBQOSA-N
XLogP3.79
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.79
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 (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?
The IUPAC name of (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide (CID 155589722) is (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide.
What is the SMILES notation for (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?
The canonical SMILES for (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide is C=CC(=O)N(C)[C@@H](C)C(=O)NCCOc1cc(C)nc(Nc2ncc(-c3ccccc3)s2)c1.
What is the InChIKey of (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?
The InChIKey is HPUNQTDHADFRAU-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-5-22(30)29(4)17(3)23(31)25-11-12-32-19-13-16(2)27-21(14-19)28-24-26-15-20(33-24)18-9-7-6-8-10-18/h5-10,13-15,17H,1,11-12H2,2-4H3,(H,25,31)(H,26,27,28)/t17-/m0/s1.
What are the key properties of (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide?
(2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide has a molecular weight of 465.58 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[[2-methyl-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]ethyl]-2-[methyl(prop-2-enoyl)amino]propanamide is sourced from PubChem (CID 155589722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).