4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid

C14H15N3O3S — CID 110450777

IUPAC4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid
SMILESNCc1nc(CC(=O)NCc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C14H15N3O3S/c15-6-13-17-11(8-21-13)5-12(18)16-7-9-1-3-10(4-2-9)14(19)20/h1-4,8H,5-7,15H2,(H,16,18)(H,19,20)
InChIKeyIGZHPTBHNRPOSA-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.16
Rot. Bonds6

About 4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid

4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 110450777) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid
PubChem CID110450777
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid
SMILESNCc1nc(CC(=O)NCc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C14H15N3O3S/c15-6-13-17-11(8-21-13)5-12(18)16-7-9-1-3-10(4-2-9)14(19)20/h1-4,8H,5-7,15H2,(H,16,18)(H,19,20)
InChIKeyIGZHPTBHNRPOSA-UHFFFAOYSA-N
XLogP1.16
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazol-4-yl]acetic acid
CID 9148295
4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid
CID 29139384
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 82547707
2-(2-amino-1,3-thiazol-4-yl)-N-benzylacetamide
CID 39733641
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-propylacetamide
CID 94256775
4-[[[2-(methoxymethyl)-1,3-thiazol-4-yl]methylcarbamoylamino]methyl]benzoic acid
CID 122014806
4-[[[2-(2-benzyl-1,3-thiazol-4-yl)acetyl]amino]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 38304679
4-[[(2-aminoacetyl)amino]methyl]benzoic acid
CID 25270511
2-[2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate
CID 9148100
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-prop-2-enylacetamide
CID 94256521
4-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide
CID 82547522
4-[2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]ethyl]benzoic acid
CID 43665653

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid (CID 110450777) is 4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid is NCc1nc(CC(=O)NCc2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid?
The InChIKey is IGZHPTBHNRPOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c15-6-13-17-11(8-21-13)5-12(18)16-7-9-1-3-10(4-2-9)14(19)20/h1-4,8H,5-7,15H2,(H,16,18)(H,19,20).
What are the key properties of 4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid?
4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 305.36 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 110450777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).