N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide

C15H18N4O2S — CID 120620223

IUPACN-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1cccc(CNC(=O)c2csc(CCN)n2)c1
InChIInChI=1S/C15H18N4O2S/c1-10(20)18-12-4-2-3-11(7-12)8-17-15(21)13-9-22-14(19-13)5-6-16/h2-4,7,9H,5-6,8,16H2,1H3,(H,17,21)(H,18,20)
InChIKeyMALRJAVDCOMGMW-UHFFFAOYSA-N
MW318.40 g/mol
LogP1.53
Rot. Bonds6

About N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide

N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide (PubChem CID 120620223) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide
PubChem CID120620223
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC NameN-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1cccc(CNC(=O)c2csc(CCN)n2)c1
InChIInChI=1S/C15H18N4O2S/c1-10(20)18-12-4-2-3-11(7-12)8-17-15(21)13-9-22-14(19-13)5-6-16/h2-4,7,9H,5-6,8,16H2,1H3,(H,17,21)(H,18,20)
InChIKeyMALRJAVDCOMGMW-UHFFFAOYSA-N
XLogP1.53
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethyl)-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120624899
2-(2-aminoethyl)-N-[[3-(cyclohexanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624288
2-(2-aminoethyl)-N-[[3-(methylcarbamoyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 120621953
2-(aminomethyl)-N-[[3-(3-methylbutanoylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 119745463
2-(2-aminoethyl)-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120638651
2-(2-aminoethyl)-N-(pyridin-4-ylmethyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120639332
2-(aminomethyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 66378027
2-(2-aminoethyl)-N-[3-(2-ethoxyethoxymethyl)phenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120622317
2-(aminomethyl)-N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119710762
2-(2-aminoethyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carboxamide;trihydrochloride
CID 120647909
2-(2-aminoethyl)-N-[(4-tert-butylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 120620358
2-(2-aminoethyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120620969

Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide (CID 120620223) is N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide is CC(=O)Nc1cccc(CNC(=O)c2csc(CCN)n2)c1.
What is the InChIKey of N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MALRJAVDCOMGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-10(20)18-12-4-2-3-11(7-12)8-17-15(21)13-9-22-14(19-13)5-6-16/h2-4,7,9H,5-6,8,16H2,1H3,(H,17,21)(H,18,20).
What are the key properties of N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide?
N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 318.40 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamidophenyl)methyl]-2-(2-aminoethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 120620223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).