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

C14H15N3O3S — CID 22034242

IUPAC2-[[3-(aminomethyl)benzoyl]-(2-methyl-1,3-thiazol-4-yl)amino]acetic acid
SMILESCc1nc(N(CC(=O)O)C(=O)c2cccc(CN)c2)cs1
InChIInChI=1S/C14H15N3O3S/c1-9-16-12(8-21-9)17(7-13(18)19)14(20)11-4-2-3-10(5-11)6-15/h2-5,8H,6-7,15H2,1H3,(H,18,19)
InChIKeyFOWYYJPJPOTDCZ-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.64
Rot. Bonds5

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

2-[[3-(aminomethyl)benzoyl]-(2-methyl-1,3-thiazol-4-yl)amino]acetic acid (PubChem CID 22034242) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)benzoyl]-(2-methyl-1,3-thiazol-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(aminomethyl)benzoyl]-(2-methyl-1,3-thiazol-4-yl)amino]acetic acid
PubChem CID22034242
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[[3-(aminomethyl)benzoyl]-(2-methyl-1,3-thiazol-4-yl)amino]acetic acid
SMILESCc1nc(N(CC(=O)O)C(=O)c2cccc(CN)c2)cs1
InChIInChI=1S/C14H15N3O3S/c1-9-16-12(8-21-9)17(7-13(18)19)14(20)11-4-2-3-10(5-11)6-15/h2-5,8H,6-7,15H2,1H3,(H,18,19)
InChIKeyFOWYYJPJPOTDCZ-UHFFFAOYSA-N
XLogP1.64
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-amino-1,3-thiazol-4-yl)-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]acetic acid
CID 22034340
2-[[3-(aminomethyl)benzoyl]-[2-[(2-hydroxyacetyl)amino]-1,3-thiazol-4-yl]amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide
CID 22034194
2-[[3-(aminomethyl)benzoyl]-(2,3-dihydro-1-benzofuran-5-yl)amino]acetic acid
CID 22034284
2-(4-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]anilino)acetic acid
CID 60825782
2-(N-(3-methylbenzoyl)anilino)acetic acid
CID 28765017
3-(aminomethyl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 63695114
1-(3-aminophenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116548654
2-[[3-(aminomethyl)benzoyl]-(3-methyl-1-benzothiophen-2-yl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;hydrochloride
CID 22034306
2-[[3-(aminomethyl)benzoyl]-(6-amino-3-pyridinyl)amino]acetic acid;2,3-dihydro-1H-indene-5-carboxamide;dihydrochloride
CID 22034308
2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;1-oxo-2,3-dihydroindene-5-carboxamide
CID 70091148
N-[(3-carbamothioylphenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 65198716
3-(aminomethyl)-N,N-dibutylbenzamide
CID 28982335

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)benzoyl]-(2-methyl-1,3-thiazol-4-yl)amino]acetic acid?
The IUPAC name of 2-[[3-(aminomethyl)benzoyl]-(2-methyl-1,3-thiazol-4-yl)amino]acetic acid (CID 22034242) is 2-[[3-(aminomethyl)benzoyl]-(2-methyl-1,3-thiazol-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[[3-(aminomethyl)benzoyl]-(2-methyl-1,3-thiazol-4-yl)amino]acetic acid?
The canonical SMILES for 2-[[3-(aminomethyl)benzoyl]-(2-methyl-1,3-thiazol-4-yl)amino]acetic acid is Cc1nc(N(CC(=O)O)C(=O)c2cccc(CN)c2)cs1.
What is the InChIKey of 2-[[3-(aminomethyl)benzoyl]-(2-methyl-1,3-thiazol-4-yl)amino]acetic acid?
The InChIKey is FOWYYJPJPOTDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-9-16-12(8-21-9)17(7-13(18)19)14(20)11-4-2-3-10(5-11)6-15/h2-5,8H,6-7,15H2,1H3,(H,18,19).
What are the key properties of 2-[[3-(aminomethyl)benzoyl]-(2-methyl-1,3-thiazol-4-yl)amino]acetic acid?
2-[[3-(aminomethyl)benzoyl]-(2-methyl-1,3-thiazol-4-yl)amino]acetic acid has a molecular weight of 305.36 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)benzoyl]-(2-methyl-1,3-thiazol-4-yl)amino]acetic acid is sourced from PubChem (CID 22034242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).