4-[[butyl(cyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid

C12H18N2O2S — CID 61441767

IUPAC4-[[butyl(cyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCCCN(Cc1csc(C(=O)O)n1)C1CC1
InChIInChI=1S/C12H18N2O2S/c1-2-3-6-14(10-4-5-10)7-9-8-17-11(13-9)12(15)16/h8,10H,2-7H2,1H3,(H,15,16)
InChIKeyLHLWNQINKQJJOT-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.61
Rot. Bonds7

About 4-[[butyl(cyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[butyl(cyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 61441767) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 4-[[butyl(cyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[butyl(cyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID61441767
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name4-[[butyl(cyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCCCN(Cc1csc(C(=O)O)n1)C1CC1
InChIInChI=1S/C12H18N2O2S/c1-2-3-6-14(10-4-5-10)7-9-8-17-11(13-9)12(15)16/h8,10H,2-7H2,1H3,(H,15,16)
InChIKeyLHLWNQINKQJJOT-UHFFFAOYSA-N
XLogP2.61
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 43664567
6-[[butyl(cyclopropyl)amino]methyl]pyridine-2-carboxylic acid
CID 106904048
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-[[methyl-(2-methylcyclohexyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 55005181
4-[[cyclopentylmethyl(methyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 63632139
4-[[cyclopentyl(ethyl)amino]methyl]-1,3-thiazole-2-carbohydrazide
CID 63573484
(3R)-N-butyl-N-[(2-butyl-1,3-thiazol-4-yl)methyl]-1,1-dioxothiolan-3-amine
CID 95173599
3-[5-[[butyl(cyclopropyl)amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 76919067
4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 63711703
4-(pentylsulfinylmethyl)-1,3-thiazole-2-carboxylic acid
CID 107753153
N-[[4-[[cyclopropyl(propyl)amino]methyl]-1,3-thiazol-2-yl]methyl]cyclopropanamine
CID 55074876
4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243495

Frequently Asked Questions

What is the IUPAC name of 4-[[butyl(cyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[butyl(cyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid (CID 61441767) is 4-[[butyl(cyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[butyl(cyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[butyl(cyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is CCCCN(Cc1csc(C(=O)O)n1)C1CC1.
What is the InChIKey of 4-[[butyl(cyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is LHLWNQINKQJJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-2-3-6-14(10-4-5-10)7-9-8-17-11(13-9)12(15)16/h8,10H,2-7H2,1H3,(H,15,16).
What are the key properties of 4-[[butyl(cyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[butyl(cyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl(cyclopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 61441767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).