2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride

C16H22ClN3O3S — CID 120621962

IUPAC2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(C(C)NC(=O)c2csc(CCN)n2)cc1OC.Cl
InChIInChI=1S/C16H21N3O3S.ClH/c1-10(11-4-5-13(21-2)14(8-11)22-3)18-16(20)12-9-23-15(19-12)6-7-17;/h4-5,8-10H,6-7,17H2,1-3H3,(H,18,20);1H
InChIKeyMIVKEHWOAGOQRZ-UHFFFAOYSA-N
MW371.89 g/mol
LogP2.57
Rot. Bonds7

About 2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride

2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 120621962) has the molecular formula C16H22ClN3O3S and a molecular weight of 371.89 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID120621962
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC Name2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCOc1ccc(C(C)NC(=O)c2csc(CCN)n2)cc1OC.Cl
InChIInChI=1S/C16H21N3O3S.ClH/c1-10(11-4-5-13(21-2)14(8-11)22-3)18-16(20)12-9-23-15(19-12)6-7-17;/h4-5,8-10H,6-7,17H2,1-3H3,(H,18,20);1H
InChIKeyMIVKEHWOAGOQRZ-UHFFFAOYSA-N
XLogP2.57
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-aminoethyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81368658
2-(2-aminoethyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81390605
2-(2-aminoethyl)-N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 120623141
2-(2-aminoethyl)-N-[(1S)-1-(4-methylphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81356924
2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 119722954
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
CID 48577876
methyl (2R)-2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]propanoate;hydrochloride
CID 120632197
2-(2-aminoethyl)-N-[(1S)-1-(3-chlorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81371818
2-(2-aminoethyl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 120621971
2-(2-aminoethyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 120620294
2-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81363190
2-(2-aminoethyl)-N-butan-2-yl-1,3-thiazole-4-carboxamide;hydrochloride
CID 120615972

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride (CID 120621962) is 2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride is COc1ccc(C(C)NC(=O)c2csc(CCN)n2)cc1OC.Cl.
What is the InChIKey of 2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is MIVKEHWOAGOQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S.ClH/c1-10(11-4-5-13(21-2)14(8-11)22-3)18-16(20)12-9-23-15(19-12)6-7-17;/h4-5,8-10H,6-7,17H2,1-3H3,(H,18,20);1H.
What are the key properties of 2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride?
2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 371.89 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 120621962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).