N-[4-[4-(3-methoxypropoxy)-2,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]pyridine-4-carboxamide

C21H25N3O3S — CID 88907697

IUPACN-[4-[4-(3-methoxypropoxy)-2,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCOCCCOC1=CC(C)C(c2csc(NC(=O)c3ccncc3)n2)C(C)=C1
InChIInChI=1S/C21H25N3O3S/c1-14-11-17(27-10-4-9-26-3)12-15(2)19(14)18-13-28-21(23-18)24-20(25)16-5-7-22-8-6-16/h5-8,11-14,19H,4,9-10H2,1-3H3,(H,23,24,25)
InChIKeyAOKMGWSBSSHBSU-UHFFFAOYSA-N
MW399.52 g/mol
LogP4.41
Rot. Bonds8

About N-[4-[4-(3-methoxypropoxy)-2,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]pyridine-4-carboxamide

N-[4-[4-(3-methoxypropoxy)-2,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (PubChem CID 88907697) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[4-[4-(3-methoxypropoxy)-2,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-methoxypropoxy)-2,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
PubChem CID88907697
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[4-[4-(3-methoxypropoxy)-2,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
SMILESCOCCCOC1=CC(C)C(c2csc(NC(=O)c3ccncc3)n2)C(C)=C1
InChIInChI=1S/C21H25N3O3S/c1-14-11-17(27-10-4-9-26-3)12-15(2)19(14)18-13-28-21(23-18)24-20(25)16-5-7-22-8-6-16/h5-8,11-14,19H,4,9-10H2,1-3H3,(H,23,24,25)
InChIKeyAOKMGWSBSSHBSU-UHFFFAOYSA-N
XLogP4.41
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3-methoxypropoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 58442458
N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 88901625
N-[4-(4-hydroxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 86690827
N-[4-(3,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 88901622
N-[4-(3-methoxy-4,5-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 58442481
N-[4-[4-[4-(2-methoxyethylamino)phenoxy]-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 140940726
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 19196276
N-(5-amino-4-methyl-1,3-thiazol-2-yl)pyridine-4-carboxamide
CID 82342465
4-methylsulfanyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 22581409
1-N,4-N-bis(4-cyclopropyl-1,3-thiazol-2-yl)benzene-1,4-dicarboxamide
CID 32869371
tert-butyl N-[3,5-dimethyl-4-[2-(pyridine-4-carbonylamino)-1,3-thiazol-4-yl]phenyl]carbamate
CID 118013446
2-(3-methoxypropylamino)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 42769830

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-methoxypropoxy)-2,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[4-(3-methoxypropoxy)-2,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]pyridine-4-carboxamide (CID 88907697) is N-[4-[4-(3-methoxypropoxy)-2,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[4-(3-methoxypropoxy)-2,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[4-(3-methoxypropoxy)-2,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is COCCCOC1=CC(C)C(c2csc(NC(=O)c3ccncc3)n2)C(C)=C1.
What is the InChIKey of N-[4-[4-(3-methoxypropoxy)-2,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
The InChIKey is AOKMGWSBSSHBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-14-11-17(27-10-4-9-26-3)12-15(2)19(14)18-13-28-21(23-18)24-20(25)16-5-7-22-8-6-16/h5-8,11-14,19H,4,9-10H2,1-3H3,(H,23,24,25).
What are the key properties of N-[4-[4-(3-methoxypropoxy)-2,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]pyridine-4-carboxamide?
N-[4-[4-(3-methoxypropoxy)-2,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-methoxypropoxy)-2,6-dimethylcyclohexa-2,4-dien-1-yl]-1,3-thiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 88907697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).