N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide

C21H26N4O2S — CID 43042198

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(OCc2nc(C)c(C(=O)NCCCn3nc(C)cc3C)s2)cc1
InChIInChI=1S/C21H26N4O2S/c1-14-6-8-18(9-7-14)27-13-19-23-17(4)20(28-19)21(26)22-10-5-11-25-16(3)12-15(2)24-25/h6-9,12H,5,10-11,13H2,1-4H3,(H,22,26)
InChIKeySVXIYTPGOBRCIH-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.97
Rot. Bonds8

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 43042198) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
PubChem CID43042198
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
SMILESCc1ccc(OCc2nc(C)c(C(=O)NCCCn3nc(C)cc3C)s2)cc1
InChIInChI=1S/C21H26N4O2S/c1-14-6-8-18(9-7-14)27-13-19-23-17(4)20(28-19)21(26)22-10-5-11-25-16(3)12-15(2)24-25/h6-9,12H,5,10-11,13H2,1-4H3,(H,22,26)
InChIKeySVXIYTPGOBRCIH-UHFFFAOYSA-N
XLogP3.97
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.97
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

4-methyl-2-[(4-methylphenoxy)methyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-5-carboxamide
CID 43045174
N-[2-(dimethylamino)ethyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 50753393
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-methoxyphenoxy)methyl]benzamide
CID 19293688
N-(3,5-dimethylphenyl)-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide
CID 50753382
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55546254
2-[(3,4-dimethylphenoxy)methyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 50746403
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide
CID 19293707
methyl 4-[[5-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]furan-2-yl]methoxy]benzoate
CID 19293722
4-methyl-N-(3-methylbutyl)-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936080
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19467311
N-(2,5-dimethylphenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16616326

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide (CID 43042198) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide is Cc1ccc(OCc2nc(C)c(C(=O)NCCCn3nc(C)cc3C)s2)cc1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is SVXIYTPGOBRCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-14-6-8-18(9-7-14)27-13-19-23-17(4)20(28-19)21(26)22-10-5-11-25-16(3)12-15(2)24-25/h6-9,12H,5,10-11,13H2,1-4H3,(H,22,26).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 398.53 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 43042198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).