2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

C19H27N3O3S — CID 119722954

IUPAC2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCCCCCOc1ccc(C(C)NC(=O)c2csc(CN)n2)cc1OC
InChIInChI=1S/C19H27N3O3S/c1-4-5-6-9-25-16-8-7-14(10-17(16)24-3)13(2)21-19(23)15-12-26-18(11-20)22-15/h7-8,10,12-13H,4-6,9,11,20H2,1-3H3,(H,21,23)
InChIKeyPMPMKUJYCMVXQG-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.67
Rot. Bonds10

About 2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 119722954) has the molecular formula C19H27N3O3S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID119722954
Molecular FormulaC19H27N3O3S
Molecular Weight377.51 g/mol
Exact Mass377.18
IUPAC Name2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCCCCCOc1ccc(C(C)NC(=O)c2csc(CN)n2)cc1OC
InChIInChI=1S/C19H27N3O3S/c1-4-5-6-9-25-16-8-7-14(10-17(16)24-3)13(2)21-19(23)15-12-26-18(11-20)22-15/h7-8,10,12-13H,4-6,9,11,20H2,1-3H3,(H,21,23)
InChIKeyPMPMKUJYCMVXQG-UHFFFAOYSA-N
XLogP3.67
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.67
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

N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-(methoxymethyl)-1,3-thiazole-4-carboxamide
CID 48577876
2-(2-aminoethyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120621962
2-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81363190
3,4-dimethoxy-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzamide
CID 55747285
2-(aminomethyl)-N-[1-(3,4-dichlorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 66377096
N-[4-[2-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
CID 55785679
(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 119722950
(2S)-2-amino-N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propanamide
CID 119296501
(2S)-2-amino-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119722949
2-(aminomethyl)-N-[(1R)-1-(4-bromophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81359342
4-[1-(4-butoxy-3-methoxyphenyl)ethylcarbamoyl]pyridine-2-carboxylic acid
CID 119181722
2-(furan-2-yl)-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-1,3-thiazole-4-carboxamide
CID 55748162

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 119722954) is 2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is CCCCCOc1ccc(C(C)NC(=O)c2csc(CN)n2)cc1OC.
What is the InChIKey of 2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is PMPMKUJYCMVXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S/c1-4-5-6-9-25-16-8-7-14(10-17(16)24-3)13(2)21-19(23)15-12-26-18(11-20)22-15/h7-8,10,12-13H,4-6,9,11,20H2,1-3H3,(H,21,23).
What are the key properties of 2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[1-(3-methoxy-4-pentoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119722954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).