2-[(2-chloro-6-methoxypyridine-3-carbonyl)-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid

C15H16ClN3O4S — CID 167917316

IUPAC2-[(2-chloro-6-methoxypyridine-3-carbonyl)-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid
SMILESCOc1ccc(C(=O)N(Cc2csc(C)n2)C(C)C(=O)O)c(Cl)n1
InChIInChI=1S/C15H16ClN3O4S/c1-8(15(21)22)19(6-10-7-24-9(2)17-10)14(20)11-4-5-12(23-3)18-13(11)16/h4-5,7-8H,6H2,1-3H3,(H,21,22)
InChIKeyPKGPGHJPJHLCKF-UHFFFAOYSA-N
MW369.83 g/mol
LogP2.62
Rot. Bonds6

About 2-[(2-chloro-6-methoxypyridine-3-carbonyl)-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid

2-[(2-chloro-6-methoxypyridine-3-carbonyl)-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid (PubChem CID 167917316) has the molecular formula C15H16ClN3O4S and a molecular weight of 369.83 g/mol. Its IUPAC name is 2-[(2-chloro-6-methoxypyridine-3-carbonyl)-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-methoxypyridine-3-carbonyl)-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid
PubChem CID167917316
Molecular FormulaC15H16ClN3O4S
Molecular Weight369.83 g/mol
Exact Mass369.06
IUPAC Name2-[(2-chloro-6-methoxypyridine-3-carbonyl)-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid
SMILESCOc1ccc(C(=O)N(Cc2csc(C)n2)C(C)C(=O)O)c(Cl)n1
InChIInChI=1S/C15H16ClN3O4S/c1-8(15(21)22)19(6-10-7-24-9(2)17-10)14(20)11-4-5-12(23-3)18-13(11)16/h4-5,7-8H,6H2,1-3H3,(H,21,22)
InChIKeyPKGPGHJPJHLCKF-UHFFFAOYSA-N
XLogP2.62
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[cyclopropanecarbonyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-3-methylbutanoic acid
CID 166279160
2-chloro-N,6-dimethoxy-N-methylpyridine-3-carboxamide
CID 129138511
2-[methyl-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoyl]amino]propanoic acid
CID 119359286
2-[methyl-(2-methyl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 65199404
2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanehydrazide
CID 63585043
(2S)-2-(4-methoxy-3-methylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetic acid
CID 97210521
4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]pentan-2-one
CID 64696462
4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid
CID 54925898
2-(1-aminoethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 66390687
1-(4-ethylphenyl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propan-1-one
CID 62051669
N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-methoxy-N-propan-2-ylbenzamide
CID 42837427
3-methoxy-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-oxopropanoic acid
CID 103973317

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methoxypyridine-3-carbonyl)-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid?
The IUPAC name of 2-[(2-chloro-6-methoxypyridine-3-carbonyl)-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid (CID 167917316) is 2-[(2-chloro-6-methoxypyridine-3-carbonyl)-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid.
What is the SMILES notation for 2-[(2-chloro-6-methoxypyridine-3-carbonyl)-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid?
The canonical SMILES for 2-[(2-chloro-6-methoxypyridine-3-carbonyl)-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid is COc1ccc(C(=O)N(Cc2csc(C)n2)C(C)C(=O)O)c(Cl)n1.
What is the InChIKey of 2-[(2-chloro-6-methoxypyridine-3-carbonyl)-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid?
The InChIKey is PKGPGHJPJHLCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4S/c1-8(15(21)22)19(6-10-7-24-9(2)17-10)14(20)11-4-5-12(23-3)18-13(11)16/h4-5,7-8H,6H2,1-3H3,(H,21,22).
What are the key properties of 2-[(2-chloro-6-methoxypyridine-3-carbonyl)-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid?
2-[(2-chloro-6-methoxypyridine-3-carbonyl)-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid has a molecular weight of 369.83 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methoxypyridine-3-carbonyl)-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid is sourced from PubChem (CID 167917316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).