(2E,4E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]hexa-2,4-dienamide

C17H25N3OS — CID 108726683

IUPAC(2E,4E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)Nc1nc(C)c(CN2CCC(C)CC2)s1
InChIInChI=1S/C17H25N3OS/c1-4-5-6-7-16(21)19-17-18-14(3)15(22-17)12-20-10-8-13(2)9-11-20/h4-7,13H,8-12H2,1-3H3,(H,18,19,21)/b5-4+,7-6+
InChIKeyYMGGQVGUDHTYPJ-YTXTXJHMSA-N
MW319.47 g/mol
LogP3.75
Rot. Bonds5

About (2E,4E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]hexa-2,4-dienamide

(2E,4E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]hexa-2,4-dienamide (PubChem CID 108726683) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is (2E,4E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]hexa-2,4-dienamide
PubChem CID108726683
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name(2E,4E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)Nc1nc(C)c(CN2CCC(C)CC2)s1
InChIInChI=1S/C17H25N3OS/c1-4-5-6-7-16(21)19-17-18-14(3)15(22-17)12-20-10-8-13(2)9-11-20/h4-7,13H,8-12H2,1-3H3,(H,18,19,21)/b5-4+,7-6+
InChIKeyYMGGQVGUDHTYPJ-YTXTXJHMSA-N
XLogP3.75
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 108750838
N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 108726673
2,2-dimethyl-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]propanamide
CID 108726727
2-methyl-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 108726679
2-(1-adamantyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 108750801
(E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108726769
2-(4-bromophenyl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 108726788
3,4,5-triethoxy-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 108750793
3,5-dimethoxy-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]benzamide
CID 108750792
N-(4-fluorophenyl)-N'-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanediamide
CID 108750827
1-(4,6-dimethylpyrimidin-2-yl)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 108726775
4-(4-chlorophenoxy)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]butanamide
CID 108750890

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]hexa-2,4-dienamide (CID 108726683) is (2E,4E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]hexa-2,4-dienamide is C/C=C/C=C/C(=O)Nc1nc(C)c(CN2CCC(C)CC2)s1.
What is the InChIKey of (2E,4E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]hexa-2,4-dienamide?
The InChIKey is YMGGQVGUDHTYPJ-YTXTXJHMSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-4-5-6-7-16(21)19-17-18-14(3)15(22-17)12-20-10-8-13(2)9-11-20/h4-7,13H,8-12H2,1-3H3,(H,18,19,21)/b5-4+,7-6+.
What are the key properties of (2E,4E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]hexa-2,4-dienamide?
(2E,4E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]hexa-2,4-dienamide has a molecular weight of 319.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[4-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]hexa-2,4-dienamide is sourced from PubChem (CID 108726683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).