2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate

C22H23N2O4S- — CID 9148006

IUPAC2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCOc1ccc2ccccc2c1CNC(=O)Cc1nc(C)c(C(=O)[O-])s1
InChIInChI=1S/C22H24N2O4S/c1-3-4-11-28-18-10-9-15-7-5-6-8-16(15)17(18)13-23-19(25)12-20-24-14(2)21(29-20)22(26)27/h5-10H,3-4,11-13H2,1-2H3,(H,23,25)(H,26,27)/p-1
InChIKeyVTQSUYTVJWZFCM-UHFFFAOYSA-M
MW411.50 g/mol
LogP3.01
Rot. Bonds9

About 2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate

2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 9148006) has the molecular formula C22H23N2O4S- and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID9148006
Molecular FormulaC22H23N2O4S-
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCCCOc1ccc2ccccc2c1CNC(=O)Cc1nc(C)c(C(=O)[O-])s1
InChIInChI=1S/C22H24N2O4S/c1-3-4-11-28-18-10-9-15-7-5-6-8-16(15)17(18)13-23-19(25)12-20-24-14(2)21(29-20)22(26)27/h5-10H,3-4,11-13H2,1-2H3,(H,23,25)(H,26,27)/p-1
InChIKeyVTQSUYTVJWZFCM-UHFFFAOYSA-M
XLogP3.01
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylate
CID 9147935
2-(2-butoxynaphthalen-1-yl)acetate
CID 7037013
4-methyl-2-[2-oxo-2-[2-(2,3,6-trimethylphenoxy)ethylamino]ethyl]-1,3-thiazole-5-carboxylate
CID 9155148
2-cyano-N-[(2-pentoxynaphthalen-1-yl)methyl]acetamide
CID 20992669
4-methyl-2-[2-[2-[4-(4-methylphenyl)phenoxy]ethylamino]-2-oxoethyl]-1,3-thiazole-5-carboxylate
CID 9155282
2-[(2-butoxynaphthalen-1-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 22684476
2-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-N-benzylacetamide
CID 9232883
2-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 9233075
4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate
CID 9151494
4-methyl-2-[2-oxo-2-[(3-propoxyphenyl)methylamino]ethyl]-1,3-thiazole-5-carboxylic acid
CID 9147936
N,2,4-trimethyl-N-[(2-propoxynaphthalen-1-yl)methyl]-1,3-thiazole-5-carboxamide
CID 39965461
N-[(2-butoxynaphthalen-1-yl)methyl]hexan-1-amine
CID 54805335

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 9148006) is 2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1ccc2ccccc2c1CNC(=O)Cc1nc(C)c(C(=O)[O-])s1.
What is the InChIKey of 2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is VTQSUYTVJWZFCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24N2O4S/c1-3-4-11-28-18-10-9-15-7-5-6-8-16(15)17(18)13-23-19(25)12-20-24-14(2)21(29-20)22(26)27/h5-10H,3-4,11-13H2,1-2H3,(H,23,25)(H,26,27)/p-1.
What are the key properties of 2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate?
2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 411.50 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-butoxynaphthalen-1-yl)methylamino]-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 9148006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).