2-(2-aminoethyl)-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxamide

C17H23N3OS2 — CID 120635673

IUPAC2-(2-aminoethyl)-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCc1c(CSC(C)C)cccc1NC(=O)c1csc(CCN)n1
InChIInChI=1S/C17H23N3OS2/c1-11(2)22-9-13-5-4-6-14(12(13)3)20-17(21)15-10-23-16(19-15)7-8-18/h4-6,10-11H,7-9,18H2,1-3H3,(H,20,21)
InChIKeyQZGUIKXXLATLLR-UHFFFAOYSA-N
MW349.53 g/mol
LogP3.85
Rot. Bonds7

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

2-(2-aminoethyl)-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 120635673) has the molecular formula C17H23N3OS2 and a molecular weight of 349.53 g/mol. Its IUPAC name is 2-(2-aminoethyl)-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-aminoethyl)-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID120635673
Molecular FormulaC17H23N3OS2
Molecular Weight349.53 g/mol
Exact Mass349.13
IUPAC Name2-(2-aminoethyl)-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESCc1c(CSC(C)C)cccc1NC(=O)c1csc(CCN)n1
InChIInChI=1S/C17H23N3OS2/c1-11(2)22-9-13-5-4-6-14(12(13)3)20-17(21)15-10-23-16(19-15)7-8-18/h4-6,10-11H,7-9,18H2,1-3H3,(H,20,21)
InChIKeyQZGUIKXXLATLLR-UHFFFAOYSA-N
XLogP3.85
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminoethyl)-N-(3-carbamoyl-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66390219
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide
CID 71999234
2-(2-aminoethyl)-N-(3-hydroxy-2,4-dimethylphenyl)-1,3-thiazole-4-carboxamide
CID 66390225
2-(2-aminoethyl)-N-(2-cyano-3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 107805115
2-(2-aminoethyl)-N-[2-(2-methylpropylcarbamoyl)phenyl]-1,3-thiazole-4-carboxamide
CID 120617706
2-(2-aminoethyl)-N-[2-(2-methylpropoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 120621264
3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide
CID 119801447
2-(2-aminoethyl)-N-(2-ethoxyphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120616687
2-(aminomethyl)-N-[3-(2-ethoxyethoxymethyl)-2-methylphenyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119810601
2-(2-aminoethyl)-N-(2-methylpentan-3-yl)-1,3-thiazole-4-carboxamide
CID 66389532
2-(2-aminoethyl)-N-(2,3,4-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 66373606
2-(2-aminoethyl)-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 66372668

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(2-aminoethyl)-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxamide (CID 120635673) is 2-(2-aminoethyl)-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(2-aminoethyl)-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(2-aminoethyl)-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxamide is Cc1c(CSC(C)C)cccc1NC(=O)c1csc(CCN)n1.
What is the InChIKey of 2-(2-aminoethyl)-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QZGUIKXXLATLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS2/c1-11(2)22-9-13-5-4-6-14(12(13)3)20-17(21)15-10-23-16(19-15)7-8-18/h4-6,10-11H,7-9,18H2,1-3H3,(H,20,21).
What are the key properties of 2-(2-aminoethyl)-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxamide?
2-(2-aminoethyl)-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 349.53 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 120635673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).