N-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C22H22N6OS2 — CID 112785080

IUPACN-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCCc1ccccc1N(C(C)=O)c1nc(CSc2nnc(-c3cccnc3)n2C)cs1
InChIInChI=1S/C22H22N6OS2/c1-4-16-8-5-6-10-19(16)28(15(2)29)21-24-18(13-30-21)14-31-22-26-25-20(27(22)3)17-9-7-11-23-12-17/h5-13H,4,14H2,1-3H3
InChIKeyAWWKCFGJOLBLJG-UHFFFAOYSA-N
MW450.59 g/mol
LogP4.87
Rot. Bonds7

About N-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 112785080) has the molecular formula C22H22N6OS2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
PubChem CID112785080
Molecular FormulaC22H22N6OS2
Molecular Weight450.59 g/mol
Exact Mass450.13
IUPAC NameN-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
SMILESCCc1ccccc1N(C(C)=O)c1nc(CSc2nnc(-c3cccnc3)n2C)cs1
InChIInChI=1S/C22H22N6OS2/c1-4-16-8-5-6-10-19(16)28(15(2)29)21-24-18(13-30-21)14-31-22-26-25-20(27(22)3)17-9-7-11-23-12-17/h5-13H,4,14H2,1-3H3
InChIKeyAWWKCFGJOLBLJG-UHFFFAOYSA-N
XLogP4.87
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 24671045
N-(4-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 33156492
N-(2-ethylphenyl)-N-[4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 16506660
N-[4-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 24671011
1-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 90366811
N-[4-[(6,8-dichloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
CID 33488591
2-(3-bromophenyl)-4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 16542348
N-(2-ethylphenyl)-N-[4-[(4-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 8788294
N-(2-ethylphenyl)-N-[4-[(2-methylquinazolin-4-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 112774769
N-(2-fluorophenyl)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 40580408
4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-propan-2-yl-1,3-thiazole
CID 38870010
N-(4-ethylphenyl)-N-[4-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 55578534

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 112785080) is N-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is CCc1ccccc1N(C(C)=O)c1nc(CSc2nnc(-c3cccnc3)n2C)cs1.
What is the InChIKey of N-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is AWWKCFGJOLBLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS2/c1-4-16-8-5-6-10-19(16)28(15(2)29)21-24-18(13-30-21)14-31-22-26-25-20(27(22)3)17-9-7-11-23-12-17/h5-13H,4,14H2,1-3H3.
What are the key properties of N-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?
N-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 450.59 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-N-[4-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 112785080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).