(E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide

C29H37N5O2S — CID 143965252

IUPAC(E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide
SMILESC/C=C(/C(=O)NCc1ccc(N(CCOC)SC)nc1)c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC
InChIInChI=1S/C29H37N5O2S/c1-7-21(3)17-27-26(20-32-34(27)24-12-9-22(4)10-13-24)25(8-2)29(35)31-19-23-11-14-28(30-18-23)33(37-6)15-16-36-5/h8-14,17-18,20H,7,15-16,19H2,1-6H3,(H,31,35)/b21-17+,25-8+
InChIKeyYQESSZRQEHRPTR-DTBOWVASSA-N
MW519.72 g/mol
LogP5.84
Rot. Bonds12

About (E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide

(E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide (PubChem CID 143965252) has the molecular formula C29H37N5O2S and a molecular weight of 519.72 g/mol. Its IUPAC name is (E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide
PubChem CID143965252
Molecular FormulaC29H37N5O2S
Molecular Weight519.72 g/mol
Exact Mass519.27
IUPAC Name(E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide
SMILESC/C=C(/C(=O)NCc1ccc(N(CCOC)SC)nc1)c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC
InChIInChI=1S/C29H37N5O2S/c1-7-21(3)17-27-26(20-32-34(27)24-12-9-22(4)10-13-24)25(8-2)29(35)31-19-23-11-14-28(30-18-23)33(37-6)15-16-36-5/h8-14,17-18,20H,7,15-16,19H2,1-6H3,(H,31,35)/b21-17+,25-8+
InChIKeyYQESSZRQEHRPTR-DTBOWVASSA-N
XLogP5.84
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.72
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide with MolForge

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Related Compounds

(E)-N-[[4-(methanesulfinamido)phenyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide
CID 143965234
(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(6-methylsulfanyl-2-pyridinyl)methyl]but-2-enamide
CID 143965264
ethyl 2-[[4-[[[(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enoyl]amino]methyl]-2-pyridinyl]sulfanyl]acetate
CID 143965137
N-dimethylsulfinamoyl-N-methyl-5-[[[(2E,4E)-3-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]hepta-2,4-dien-4-yl]amino]methyl]pyridin-2-amine
CID 143965327
(E)-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]but-2-enethioamide
CID 143965162
1-(4-methylphenyl)-N-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 60532448
(3E)-3-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(6-methyl-3-pyridinyl)methyl]penta-1,3-dien-2-amine;propane
CID 143965368
(E)-2-[5-ethenyl-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(5-ethylsulfonyl-3-pyridinyl)methyl]but-2-enamide;propane
CID 143965496
1-(4-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 30767998
N-[(6-methoxynaphthalen-2-yl)methyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46552744
1-(4-methylphenyl)-5-propan-2-yl-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55797748
N-[(4-hydroxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 55638310

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide?
The IUPAC name of (E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide (CID 143965252) is (E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide?
The canonical SMILES for (E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide is C/C=C(/C(=O)NCc1ccc(N(CCOC)SC)nc1)c1cnn(-c2ccc(C)cc2)c1/C=C(\C)CC.
What is the InChIKey of (E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide?
The InChIKey is YQESSZRQEHRPTR-DTBOWVASSA-N. The full InChI is InChI=1S/C29H37N5O2S/c1-7-21(3)17-27-26(20-32-34(27)24-12-9-22(4)10-13-24)25(8-2)29(35)31-19-23-11-14-28(30-18-23)33(37-6)15-16-36-5/h8-14,17-18,20H,7,15-16,19H2,1-6H3,(H,31,35)/b21-17+,25-8+.
What are the key properties of (E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide?
(E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide has a molecular weight of 519.72 g/mol, XLogP of 5.84, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[6-[2-methoxyethyl(methylsulfanyl)amino]-3-pyridinyl]methyl]-2-[5-[(E)-2-methylbut-1-enyl]-1-(4-methylphenyl)pyrazol-4-yl]but-2-enamide is sourced from PubChem (CID 143965252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).