N-[2-(cyanomethyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-methoxybenzamide

C20H17N3O2S — CID 1178645

IUPACN-[2-(cyanomethyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2sc(CC#N)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H17N3O2S/c1-13-3-5-14(6-4-13)18-20(26-17(22-18)11-12-21)23-19(24)15-7-9-16(25-2)10-8-15/h3-10H,11H2,1-2H3,(H,23,24)
InChIKeySFTXRYDZOMLUON-UHFFFAOYSA-N
MW363.44 g/mol
LogP4.45
Rot. Bonds5

About N-[2-(cyanomethyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-methoxybenzamide

N-[2-(cyanomethyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-methoxybenzamide (PubChem CID 1178645) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is N-[2-(cyanomethyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-(cyanomethyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-methoxybenzamide
PubChem CID1178645
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC NameN-[2-(cyanomethyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2sc(CC#N)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H17N3O2S/c1-13-3-5-14(6-4-13)18-20(26-17(22-18)11-12-21)23-19(24)15-7-9-16(25-2)10-8-15/h3-10H,11H2,1-2H3,(H,23,24)
InChIKeySFTXRYDZOMLUON-UHFFFAOYSA-N
XLogP4.45
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_E(2)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-(cyanomethyl)-4-phenyl-1,3-thiazol-5-yl]benzamide
CID 15497678
4-methyl-N-[2-[[5-[(4-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazol-5-yl]benzamide
CID 45155798
4-methoxy-N-[4-(4-methylphenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
CID 1207301
ethyl N-[2-(4-methoxyphenyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]carbamate
CID 91900912
N-[5-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-methylbenzamide
CID 2279983
N-[2-amino-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-chlorobenzamide
CID 35673976
ethyl 4-[5-[5-[(4-methoxybenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]furan-2-yl]benzoate
CID 155943004
4-tert-butyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 1315978
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
2-[(4-methoxybenzoyl)amino]-5-methylthiophene-3-carboxylic acid
CID 760013
N-(4-methoxyphenyl)-4-(4-methylphenoxy)benzamide
CID 16651033
4-(cyanomethyl)-N-[(4-methoxyphenyl)methyl]benzamide
CID 82178795

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-methoxybenzamide?
The IUPAC name of N-[2-(cyanomethyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-methoxybenzamide (CID 1178645) is N-[2-(cyanomethyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-(cyanomethyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-methoxybenzamide?
The canonical SMILES for N-[2-(cyanomethyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2sc(CC#N)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[2-(cyanomethyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-methoxybenzamide?
The InChIKey is SFTXRYDZOMLUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-13-3-5-14(6-4-13)18-20(26-17(22-18)11-12-21)23-19(24)15-7-9-16(25-2)10-8-15/h3-10H,11H2,1-2H3,(H,23,24).
What are the key properties of N-[2-(cyanomethyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-methoxybenzamide?
N-[2-(cyanomethyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-methoxybenzamide has a molecular weight of 363.44 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethyl)-4-(4-methylphenyl)-1,3-thiazol-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 1178645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).