2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid

C15H19N3O2S — CID 80573782

IUPAC2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCN(CCCNc1nc(CC(=O)O)cs1)c1ccccc1
InChIInChI=1S/C15H19N3O2S/c1-18(13-6-3-2-4-7-13)9-5-8-16-15-17-12(11-21-15)10-14(19)20/h2-4,6-7,11H,5,8-10H2,1H3,(H,16,17)(H,19,20)
InChIKeyCHEIOYDVCSTOJH-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.71
Rot. Bonds8

About 2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid

2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 80573782) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID80573782
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid
SMILESCN(CCCNc1nc(CC(=O)O)cs1)c1ccccc1
InChIInChI=1S/C15H19N3O2S/c1-18(13-6-3-2-4-7-13)9-5-8-16-15-17-12(11-21-15)10-14(19)20/h2-4,6-7,11H,5,8-10H2,1H3,(H,16,17)(H,19,20)
InChIKeyCHEIOYDVCSTOJH-UHFFFAOYSA-N
XLogP2.71
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(pentylamino)-1,3-thiazol-4-yl]acetic acid
CID 80575582
2-[2-(3-ethoxypropylamino)-1,3-thiazol-4-yl]acetic acid
CID 16642038
methyl 2-[2-(3-phenylpropylamino)-1,3-thiazol-4-yl]acetate
CID 80574916
N'-benzyl-N-(4-ethyl-1,3-thiazol-2-yl)-N'-methylpropane-1,3-diamine
CID 62962811
2-[2-[2-(2-fluorophenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 80575585
2-[2-[[5-[(N-methylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145485655
2-[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]acetic acid
CID 83023966
2-[2-[3-(dimethylamino)anilino]-1,3-thiazol-4-yl]acetic acid
CID 113297957
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 106044576
2-[2-[2-(3-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 80576799
2-[2-[2-(3-methoxyphenoxy)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 9155763
2-[2-[(2-bromophenyl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 80575894

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid (CID 80573782) is 2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid is CN(CCCNc1nc(CC(=O)O)cs1)c1ccccc1.
What is the InChIKey of 2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is CHEIOYDVCSTOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-18(13-6-3-2-4-7-13)9-5-8-16-15-17-12(11-21-15)10-14(19)20/h2-4,6-7,11H,5,8-10H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 305.40 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(N-methylanilino)propylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80573782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).