2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid

C13H18N4O2S — CID 63026382

IUPAC2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(N(C)Cc2nccn2C)sc1C(=O)O
InChIInChI=1S/C13H18N4O2S/c1-4-5-9-11(12(18)19)20-13(15-9)17(3)8-10-14-6-7-16(10)2/h6-7H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyFSUSHVXMXGFTMC-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.16
Rot. Bonds6

About 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid

2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63026382) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID63026382
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(N(C)Cc2nccn2C)sc1C(=O)O
InChIInChI=1S/C13H18N4O2S/c1-4-5-9-11(12(18)19)20-13(15-9)17(3)8-10-14-6-7-16(10)2/h6-7H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyFSUSHVXMXGFTMC-UHFFFAOYSA-N
XLogP2.16
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazole-5-carboxylic acid
CID 63026381
2-[2-(dimethylamino)ethyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 63726540
2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62764589
2-[methyl(2-methylbutyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 55112845
2-[ethyl(propyl)amino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62764591
N,4-dimethyl-5-(methylaminomethyl)-N-[(1-methylimidazol-2-yl)methyl]-1,3-thiazol-2-amine
CID 63026391
5-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]thiophene-2-carboxylic acid
CID 60721954
N,4-dimethyl-N-[(1-methylimidazol-2-yl)methyl]-5-[1-(propylamino)ethyl]-1,3-thiazol-2-amine
CID 63025897
2-[butyl(methyl)amino]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62765441
3-(azocan-1-yl)-N-[(1-methylimidazol-2-yl)methyl]-N-propylpropanamide
CID 47000347
methyl 2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1,3-thiazol-4-yl]acetate
CID 80576669
6-chloro-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]pyridine-3-carboxylic acid
CID 55183263

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid (CID 63026382) is 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(N(C)Cc2nccn2C)sc1C(=O)O.
What is the InChIKey of 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FSUSHVXMXGFTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-4-5-9-11(12(18)19)20-13(15-9)17(3)8-10-14-6-7-16(10)2/h6-7H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid?
2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-4-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63026382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).