methyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate

C22H31N3O3S — CID 9422564

IUPACmethyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)c(C)s1
InChIInChI=1S/C22H31N3O3S/c1-15-19(16-10-12-17(13-11-16)24-20(27)22(2,3)4)25-21(29-15)23-14-8-6-7-9-18(26)28-5/h10-13H,6-9,14H2,1-5H3,(H,23,25)(H,24,27)
InChIKeyDTJXUDLFKZMJMY-UHFFFAOYSA-N
MW417.58 g/mol
LogP5.25
Rot. Bonds9

About methyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate

methyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate (PubChem CID 9422564) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is methyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate
PubChem CID9422564
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Namemethyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate
SMILESCOC(=O)CCCCCNc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)c(C)s1
InChIInChI=1S/C22H31N3O3S/c1-15-19(16-10-12-17(13-11-16)24-20(27)22(2,3)4)25-21(29-15)23-14-8-6-7-9-18(26)28-5/h10-13H,6-9,14H2,1-5H3,(H,23,25)(H,24,27)
InChIKeyDTJXUDLFKZMJMY-UHFFFAOYSA-N
XLogP5.25
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate with MolForge

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Related Compounds

N-[4-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]phenyl]acetamide
CID 9356331
N-[4-(2,5-dimethyl-1,3-thiazol-4-yl)phenyl]-2,2-dimethylpropanamide
CID 9356294
N-[4-[2-(3-ethoxypropylamino)-5-methyl-1,3-thiazol-4-yl]phenyl]acetamide
CID 9232326
methyl 6-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]hexanoate
CID 17396535
N-[2-[[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 134028765
2,2-dimethyl-N-[4-(5-methyl-2-pyrrolidin-1-yl-1,3-thiazol-4-yl)phenyl]propanamide
CID 8750603
N-[3-[[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 18155141
6-(aminosulfanylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]hexanamide
CID 143593087
N-[4-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 9356378
2-methyl-N-[4-[5-methyl-2-(2-methylpropylamino)-1,3-thiazol-4-yl]phenyl]propanamide
CID 9343336
7-amino-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]heptanamide;hydrochloride
CID 119677240
2,2-dimethyl-N-[4-[5-methyl-2-(4-methylpiperazin-4-ium-1-yl)-1,3-thiazol-4-yl]phenyl]propanamide
CID 9356426

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate?
The IUPAC name of methyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate (CID 9422564) is methyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate?
The canonical SMILES for methyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate is COC(=O)CCCCCNc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)c(C)s1.
What is the InChIKey of methyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate?
The InChIKey is DTJXUDLFKZMJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-15-19(16-10-12-17(13-11-16)24-20(27)22(2,3)4)25-21(29-15)23-14-8-6-7-9-18(26)28-5/h10-13H,6-9,14H2,1-5H3,(H,23,25)(H,24,27).
What are the key properties of methyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate?
methyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate has a molecular weight of 417.58 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-[4-(2,2-dimethylpropanoylamino)phenyl]-5-methyl-1,3-thiazol-2-yl]amino]hexanoate is sourced from PubChem (CID 9422564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).