2-(2-aminoethyl)-N-[3-(3-methoxyphenoxy)propyl]-1,3-thiazole-4-carboxamide

C16H21N3O3S — CID 120635005

IUPAC2-(2-aminoethyl)-N-[3-(3-methoxyphenoxy)propyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(OCCCNC(=O)c2csc(CCN)n2)c1
InChIInChI=1S/C16H21N3O3S/c1-21-12-4-2-5-13(10-12)22-9-3-8-18-16(20)14-11-23-15(19-14)6-7-17/h2,4-5,10-11H,3,6-9,17H2,1H3,(H,18,20)
InChIKeyRBCHQOLJCJEVJV-UHFFFAOYSA-N
MW335.43 g/mol
LogP1.85
Rot. Bonds9

About 2-(2-aminoethyl)-N-[3-(3-methoxyphenoxy)propyl]-1,3-thiazole-4-carboxamide

2-(2-aminoethyl)-N-[3-(3-methoxyphenoxy)propyl]-1,3-thiazole-4-carboxamide (PubChem CID 120635005) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[3-(3-methoxyphenoxy)propyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[3-(3-methoxyphenoxy)propyl]-1,3-thiazole-4-carboxamide
PubChem CID120635005
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-(2-aminoethyl)-N-[3-(3-methoxyphenoxy)propyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(OCCCNC(=O)c2csc(CCN)n2)c1
InChIInChI=1S/C16H21N3O3S/c1-21-12-4-2-5-13(10-12)22-9-3-8-18-16(20)14-11-23-15(19-14)6-7-17/h2,4-5,10-11H,3,6-9,17H2,1H3,(H,18,20)
InChIKeyRBCHQOLJCJEVJV-UHFFFAOYSA-N
XLogP1.85
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethyl)-N-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 120618812
2-(2-aminoethyl)-N-[2-(4-methoxyphenoxy)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120618811
2-(2-aminoethyl)-N-[2-(3-chlorophenoxy)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120623809
2-(2-aminoethyl)-N-[2-(3,4-difluorophenoxy)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120631588
2-(2-aminoethyl)-N-[2-[(4-methoxybenzoyl)amino]ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621811
2-(2-aminoethyl)-N-[3-(2-methoxyethoxy)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120622391
2-(2-aminoethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 120639941
2-(2-aminoethyl)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide
CID 66388359
2-(2-aminoethyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120623855
2-(2-aminoethyl)-N-[3-(3,4-dimethoxyphenyl)propyl]-1,3-thiazole-4-carboxamide
CID 120626306
2-(2-aminoethyl)-N-[(2,5-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 120619873
2-(aminomethyl)-N-[(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66377643

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[3-(3-methoxyphenoxy)propyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-[3-(3-methoxyphenoxy)propyl]-1,3-thiazole-4-carboxamide (CID 120635005) is 2-(2-aminoethyl)-N-[3-(3-methoxyphenoxy)propyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-[3-(3-methoxyphenoxy)propyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-[3-(3-methoxyphenoxy)propyl]-1,3-thiazole-4-carboxamide is COc1cccc(OCCCNC(=O)c2csc(CCN)n2)c1.
What is the InChIKey of 2-(2-aminoethyl)-N-[3-(3-methoxyphenoxy)propyl]-1,3-thiazole-4-carboxamide?
The InChIKey is RBCHQOLJCJEVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-21-12-4-2-5-13(10-12)22-9-3-8-18-16(20)14-11-23-15(19-14)6-7-17/h2,4-5,10-11H,3,6-9,17H2,1H3,(H,18,20).
What are the key properties of 2-(2-aminoethyl)-N-[3-(3-methoxyphenoxy)propyl]-1,3-thiazole-4-carboxamide?
2-(2-aminoethyl)-N-[3-(3-methoxyphenoxy)propyl]-1,3-thiazole-4-carboxamide has a molecular weight of 335.43 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[3-(3-methoxyphenoxy)propyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 120635005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).