2-[4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

C22H32N4OS — CID 4826055

IUPAC2-[4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nc(CNCC3(N(C)C)CCCCC3)cs2)cc1
InChIInChI=1S/C22H32N4OS/c1-17-7-9-18(10-8-17)24-20(27)13-21-25-19(15-28-21)14-23-16-22(26(2)3)11-5-4-6-12-22/h7-10,15,23H,4-6,11-14,16H2,1-3H3,(H,24,27)
InChIKeyAATASHPVTKZJNA-UHFFFAOYSA-N
MW400.59 g/mol
LogP3.99
Rot. Bonds8

About 2-[4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide

2-[4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 4826055) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 2-[4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID4826055
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name2-[4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cc2nc(CNCC3(N(C)C)CCCCC3)cs2)cc1
InChIInChI=1S/C22H32N4OS/c1-17-7-9-18(10-8-17)24-20(27)13-21-25-19(15-28-21)14-23-16-22(26(2)3)11-5-4-6-12-22/h7-10,15,23H,4-6,11-14,16H2,1-3H3,(H,24,27)
InChIKeyAATASHPVTKZJNA-UHFFFAOYSA-N
XLogP3.99
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-cyclohexylacetate
CID 42976557
2-[4-[(2-methoxyanilino)methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 9027489
2-[methyl-[[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl]amino]propanoic acid
CID 119913071
2-[4-[[cyclohexyl(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 78826317
2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 9006638
2-[4-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 78787788
N-(4-methylphenyl)-2-[4-[[[(4-methylphenyl)-phenylmethyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 78788068
N-(4-methylphenyl)-2-[4-[(1-naphthalen-1-ylethylamino)methyl]-1,3-thiazol-2-yl]acetamide
CID 85000604
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-oxoazepan-1-yl)acetate
CID 7727764
trans-[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020526
N-(4-methylphenyl)-2-[4-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 78845857
[2-[2-(4-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-but-2-enoate
CID 7981169

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide (CID 4826055) is 2-[4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cc2nc(CNCC3(N(C)C)CCCCC3)cs2)cc1.
What is the InChIKey of 2-[4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is AATASHPVTKZJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-17-7-9-18(10-8-17)24-20(27)13-21-25-19(15-28-21)14-23-16-22(26(2)3)11-5-4-6-12-22/h7-10,15,23H,4-6,11-14,16H2,1-3H3,(H,24,27).
What are the key properties of 2-[4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide?
2-[4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 400.59 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 4826055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).