N-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide

C28H33N5OS — CID 145489318

IUPACN-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide
SMILESC=C(C#N)Cc1csc(NC(=O)c2ccc(CNc3ncccc3CCCCCCCC)cc2)n1
InChIInChI=1S/C28H33N5OS/c1-3-4-5-6-7-8-10-23-11-9-16-30-26(23)31-19-22-12-14-24(15-13-22)27(34)33-28-32-25(20-35-28)17-21(2)18-29/h9,11-16,20H,2-8,10,17,19H2,1H3,(H,30,31)(H,32,33,34)
InChIKeyPXAIXKKLFIXEEM-UHFFFAOYSA-N
MW487.67 g/mol
LogP6.93
Rot. Bonds14

About N-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide

N-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide (PubChem CID 145489318) has the molecular formula C28H33N5OS and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide
PubChem CID145489318
Molecular FormulaC28H33N5OS
Molecular Weight487.67 g/mol
Exact Mass487.24
IUPAC NameN-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide
SMILESC=C(C#N)Cc1csc(NC(=O)c2ccc(CNc3ncccc3CCCCCCCC)cc2)n1
InChIInChI=1S/C28H33N5OS/c1-3-4-5-6-7-8-10-23-11-9-16-30-26(23)31-19-22-12-14-24(15-13-22)27(34)33-28-32-25(20-35-28)17-21(2)18-29/h9,11-16,20H,2-8,10,17,19H2,1H3,(H,30,31)(H,32,33,34)
InChIKeyPXAIXKKLFIXEEM-UHFFFAOYSA-N
XLogP6.93
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide with MolForge

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Related Compounds

N-(4-ethyl-1,3-thiazol-2-yl)-4-[(2-hexyl-3-methylanilino)methyl]benzamide;methoxymethane
CID 145488985
2-[2-[[4-[[2-(3-ethylpentyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25122839
2-[2-[[4-[(2-heptan-4-ylsulfanylanilino)methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145488942
N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-4-[(2-pyridin-2-ylanilino)methyl]benzamide
CID 145488903
N-[4-[2-[(3-hydroxy-2-pyridinyl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 25497907
ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 145485645
2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145485784
2-[2-[[4-[[2-(2,2-dimethylpropylsulfanyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489261
4-fluoro-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 41228449
4-[(2-bromoanilino)methyl]-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]benzamide
CID 145489204
2-[2-[[4-[[2-(cyclohexylmethyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145489055
ethyl 2-[2-[[4-(pyrimidin-2-ylamino)benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 71704945

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide?
The IUPAC name of N-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide (CID 145489318) is N-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide.
What is the SMILES notation for N-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide?
The canonical SMILES for N-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide is C=C(C#N)Cc1csc(NC(=O)c2ccc(CNc3ncccc3CCCCCCCC)cc2)n1.
What is the InChIKey of N-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide?
The InChIKey is PXAIXKKLFIXEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5OS/c1-3-4-5-6-7-8-10-23-11-9-16-30-26(23)31-19-22-12-14-24(15-13-22)27(34)33-28-32-25(20-35-28)17-21(2)18-29/h9,11-16,20H,2-8,10,17,19H2,1H3,(H,30,31)(H,32,33,34).
What are the key properties of N-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide?
N-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide has a molecular weight of 487.67 g/mol, XLogP of 6.93, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanoprop-2-enyl)-1,3-thiazol-2-yl]-4-[[(3-octyl-2-pyridinyl)amino]methyl]benzamide is sourced from PubChem (CID 145489318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).