N-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide

C20H21N3OS — CID 160926011

IUPACN-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1csc(CCCCc2ccccn2)n1
InChIInChI=1S/C20H21N3OS/c24-20(22-14-16-8-2-1-3-9-16)18-15-25-19(23-18)12-5-4-10-17-11-6-7-13-21-17/h1-3,6-9,11,13,15H,4-5,10,12,14H2,(H,22,24)
InChIKeySSQLKIMBMPHOHO-UHFFFAOYSA-N
MW351.47 g/mol
LogP4.03
Rot. Bonds8

About N-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide

N-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide (PubChem CID 160926011) has the molecular formula C20H21N3OS and a molecular weight of 351.47 g/mol. Its IUPAC name is N-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide
PubChem CID160926011
Molecular FormulaC20H21N3OS
Molecular Weight351.47 g/mol
Exact Mass351.14
IUPAC NameN-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1csc(CCCCc2ccccn2)n1
InChIInChI=1S/C20H21N3OS/c24-20(22-14-16-8-2-1-3-9-16)18-15-25-19(23-18)12-5-4-10-17-11-6-7-13-21-17/h1-3,6-9,11,13,15H,4-5,10,12,14H2,(H,22,24)
InChIKeySSQLKIMBMPHOHO-UHFFFAOYSA-N
XLogP4.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 66377414
N-benzyl-2-[2-(phenylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 129052685
N-benzyl-N'-(pyridin-2-ylmethyl)oxamide
CID 3109924
2-(4-fluorophenyl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 24512523
2-(aminomethyl)-N-(5-phenylpentyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119772378
N-benzyl-2-[2-[formyl(1H-imidazol-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide
CID 135355707
N-(3-pyridin-2-ylpropyl)pyridine-2-carboxamide
CID 110660927
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 129067099
2-[(4-chlorophenoxy)methyl]-N-(2-pyridin-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 39897975
2-(2-aminoethyl)-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120639332
N-benzyl-2-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]-1,3-thiazole-4-carboxamide
CID 161412485
N-benzyl-6-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109346632

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide (CID 160926011) is N-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide is O=C(NCc1ccccc1)c1csc(CCCCc2ccccn2)n1.
What is the InChIKey of N-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide?
The InChIKey is SSQLKIMBMPHOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c24-20(22-14-16-8-2-1-3-9-16)18-15-25-19(23-18)12-5-4-10-17-11-6-7-13-21-17/h1-3,6-9,11,13,15H,4-5,10,12,14H2,(H,22,24).
What are the key properties of N-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide?
N-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide has a molecular weight of 351.47 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-pyridin-2-ylbutyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 160926011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).