N-[4-(4-ethoxyphenyl)-3-[5-(ethylamino)-4-imino-5-oxopentyl]-1,3-thiazol-2-ylidene]-4-(methylamino)pyridine-3-carboxamide

C25H30N6O3S — CID 142261304

IUPACN-[4-(4-ethoxyphenyl)-3-[5-(ethylamino)-4-imino-5-oxopentyl]-1,3-thiazol-2-ylidene]-4-(methylamino)pyridine-3-carboxamide
SMILES[H]/N=C(/CCCn1c(-c2ccc(OCC)cc2)cs/c1=N\C(=O)c1cnccc1NC)C(=O)NCC
InChIInChI=1S/C25H30N6O3S/c1-4-29-24(33)20(26)7-6-14-31-22(17-8-10-18(11-9-17)34-5-2)16-35-25(31)30-23(32)19-15-28-13-12-21(19)27-3/h8-13,15-16,26H,4-7,14H2,1-3H3,(H,27,28)(H,29,33)/b26-20-,30-25-
InChIKeyOMMFZOOWOUVRJL-KWNKCFODSA-N
MW494.62 g/mol
LogP3.73
Rot. Bonds11

About N-[4-(4-ethoxyphenyl)-3-[5-(ethylamino)-4-imino-5-oxopentyl]-1,3-thiazol-2-ylidene]-4-(methylamino)pyridine-3-carboxamide

N-[4-(4-ethoxyphenyl)-3-[5-(ethylamino)-4-imino-5-oxopentyl]-1,3-thiazol-2-ylidene]-4-(methylamino)pyridine-3-carboxamide (PubChem CID 142261304) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[4-(4-ethoxyphenyl)-3-[5-(ethylamino)-4-imino-5-oxopentyl]-1,3-thiazol-2-ylidene]-4-(methylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-ethoxyphenyl)-3-[5-(ethylamino)-4-imino-5-oxopentyl]-1,3-thiazol-2-ylidene]-4-(methylamino)pyridine-3-carboxamide
PubChem CID142261304
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC NameN-[4-(4-ethoxyphenyl)-3-[5-(ethylamino)-4-imino-5-oxopentyl]-1,3-thiazol-2-ylidene]-4-(methylamino)pyridine-3-carboxamide
SMILES[H]/N=C(/CCCn1c(-c2ccc(OCC)cc2)cs/c1=N\C(=O)c1cnccc1NC)C(=O)NCC
InChIInChI=1S/C25H30N6O3S/c1-4-29-24(33)20(26)7-6-14-31-22(17-8-10-18(11-9-17)34-5-2)16-35-25(31)30-23(32)19-15-28-13-12-21(19)27-3/h8-13,15-16,26H,4-7,14H2,1-3H3,(H,27,28)(H,29,33)/b26-20-,30-25-
InChIKeyOMMFZOOWOUVRJL-KWNKCFODSA-N
XLogP3.73
TPSA121.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-ethoxyphenyl)-3-[3-(pentanoylamino)propyl]-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-3-carboxamide
CID 142261330
N-[3-(2-aminoethyl)-4-(4-ethoxyphenyl)-1,3-thiazol-2-ylidene]-6-methylpyridine-3-carboxamide
CID 142261171
N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2-amino-6-methylpyridine-3-carboxamide
CID 142261249
N-[3-[3-(butylcarbamoylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide
CID 20815542
tert-butyl N-[3-[2-(2-chloro-6-methylpyridine-3-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate
CID 142261279
2-[2-(4-ethoxyphenyl)imino-4-(4-methylphenyl)-1,3-thiazol-3-yl]ethanol
CID 138392628
N-[3-(3-acetamidopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide
CID 20815525
N-[4-(4-ethoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]pyridine-2-carboximidamide
CID 42598478
3-[2-[4-(difluoromethoxy)phenyl]imino-4-(4-ethoxyphenyl)-1,3-thiazol-3-yl]propan-1-ol
CID 2716833
N-[3-[3-(2-hydroxyethylamino)propyl]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-2,4-dimethoxybenzamide
CID 20815507
N-[3-(3-aminopropyl)-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]-4-methoxybenzamide
CID 20815535
N-[3-(3-acetamidopropyl)-4-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-ylidene]-6-(hydroxymethyl)pyridine-2-carboxamide
CID 142261217

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethoxyphenyl)-3-[5-(ethylamino)-4-imino-5-oxopentyl]-1,3-thiazol-2-ylidene]-4-(methylamino)pyridine-3-carboxamide?
The IUPAC name of N-[4-(4-ethoxyphenyl)-3-[5-(ethylamino)-4-imino-5-oxopentyl]-1,3-thiazol-2-ylidene]-4-(methylamino)pyridine-3-carboxamide (CID 142261304) is N-[4-(4-ethoxyphenyl)-3-[5-(ethylamino)-4-imino-5-oxopentyl]-1,3-thiazol-2-ylidene]-4-(methylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-ethoxyphenyl)-3-[5-(ethylamino)-4-imino-5-oxopentyl]-1,3-thiazol-2-ylidene]-4-(methylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-ethoxyphenyl)-3-[5-(ethylamino)-4-imino-5-oxopentyl]-1,3-thiazol-2-ylidene]-4-(methylamino)pyridine-3-carboxamide is [H]/N=C(/CCCn1c(-c2ccc(OCC)cc2)cs/c1=N\C(=O)c1cnccc1NC)C(=O)NCC.
What is the InChIKey of N-[4-(4-ethoxyphenyl)-3-[5-(ethylamino)-4-imino-5-oxopentyl]-1,3-thiazol-2-ylidene]-4-(methylamino)pyridine-3-carboxamide?
The InChIKey is OMMFZOOWOUVRJL-KWNKCFODSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-4-29-24(33)20(26)7-6-14-31-22(17-8-10-18(11-9-17)34-5-2)16-35-25(31)30-23(32)19-15-28-13-12-21(19)27-3/h8-13,15-16,26H,4-7,14H2,1-3H3,(H,27,28)(H,29,33)/b26-20-,30-25-.
What are the key properties of N-[4-(4-ethoxyphenyl)-3-[5-(ethylamino)-4-imino-5-oxopentyl]-1,3-thiazol-2-ylidene]-4-(methylamino)pyridine-3-carboxamide?
N-[4-(4-ethoxyphenyl)-3-[5-(ethylamino)-4-imino-5-oxopentyl]-1,3-thiazol-2-ylidene]-4-(methylamino)pyridine-3-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 3.73, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethoxyphenyl)-3-[5-(ethylamino)-4-imino-5-oxopentyl]-1,3-thiazol-2-ylidene]-4-(methylamino)pyridine-3-carboxamide is sourced from PubChem (CID 142261304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).