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

C14H17N3O2S — CID 107218444

IUPAC2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)NCc2cccc(CO)c2)cs1
InChIInChI=1S/C14H17N3O2S/c1-9(15)14-17-12(8-20-14)13(19)16-6-10-3-2-4-11(5-10)7-18/h2-5,8-9,18H,6-7,15H2,1H3,(H,16,19)
InChIKeyAQTDNGKFSROQGI-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.59
Rot. Bonds5

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

2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 107218444) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
PubChem CID107218444
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)NCc2cccc(CO)c2)cs1
InChIInChI=1S/C14H17N3O2S/c1-9(15)14-17-12(8-20-14)13(19)16-6-10-3-2-4-11(5-10)7-18/h2-5,8-9,18H,6-7,15H2,1H3,(H,16,19)
InChIKeyAQTDNGKFSROQGI-UHFFFAOYSA-N
XLogP1.59
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid
CID 66388542
2-(1-aminoethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3757058
2-(1-aminoethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3832023
2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 106390834
2-(1-aminoethyl)-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3766569
2-(1-aminobutyl)-N-[(3-iodophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3489528
2-(1-aminobutyl)-N-[(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3858555
2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3705174
2-(1-amino-3-methylsulfanylpropyl)-N-[(3-methylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3852970
2-(1-aminoethyl)-N-(3-amino-2-hydroxy-3-oxopropyl)-1,3-thiazole-4-carboxamide
CID 106175806
2-(1-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 66389325
2-propan-2-yl-N-(pyridin-3-ylmethyl)-1,3-thiazole-4-carboxamide
CID 110694215

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide (CID 107218444) is 2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is CC(N)c1nc(C(=O)NCc2cccc(CO)c2)cs1.
What is the InChIKey of 2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is AQTDNGKFSROQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-9(15)14-17-12(8-20-14)13(19)16-6-10-3-2-4-11(5-10)7-18/h2-5,8-9,18H,6-7,15H2,1H3,(H,16,19).
What are the key properties of 2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide?
2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 291.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 107218444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).