4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid

C13H20N2O3S — CID 103254382

IUPAC4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC1CCCC(O)(CNCc2csc(C(=O)O)n2)C1
InChIInChI=1S/C13H20N2O3S/c1-9-3-2-4-13(18,5-9)8-14-6-10-7-19-11(15-10)12(16)17/h7,9,14,18H,2-6,8H2,1H3,(H,16,17)
InChIKeyDVDHPTYHWCPGTP-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.87
Rot. Bonds5

About 4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid

4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103254382) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103254382
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCC1CCCC(O)(CNCc2csc(C(=O)O)n2)C1
InChIInChI=1S/C13H20N2O3S/c1-9-3-2-4-13(18,5-9)8-14-6-10-7-19-11(15-10)12(16)17/h7,9,14,18H,2-6,8H2,1H3,(H,16,17)
InChIKeyDVDHPTYHWCPGTP-UHFFFAOYSA-N
XLogP1.87
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103253204
4-[[(2-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103243495
4-[[(2-methylcyclopentyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 107419483
5-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103254354
4-[[2-(4-methylcyclohexyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103252770
3-methyl-1-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 63934761
1-[[(2-methyl-1,3-thiazol-4-yl)methylamino]methyl]cyclobutan-1-ol
CID 115621582
1-[[(1-tert-butylpyrazol-4-yl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 63932481
1-[(1H-indol-6-ylmethylamino)methyl]-3-methylcyclohexan-1-ol
CID 102911193
1-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]-3-methylcyclohexan-1-ol
CID 65117347
3-methyl-1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 63933300
1-[[(3-chloro-4-methylphenyl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 106816884

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103254382) is 4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid is CC1CCCC(O)(CNCc2csc(C(=O)O)n2)C1.
What is the InChIKey of 4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is DVDHPTYHWCPGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9-3-2-4-13(18,5-9)8-14-6-10-7-19-11(15-10)12(16)17/h7,9,14,18H,2-6,8H2,1H3,(H,16,17).
What are the key properties of 4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 284.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-hydroxy-3-methylcyclohexyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103254382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).