4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

C16H26N2O2S — CID 79529638

IUPAC4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1nc(CNCC2CCC(C(=O)O)CC2)cs1
InChIInChI=1S/C16H26N2O2S/c1-16(2,3)15-18-13(10-21-15)9-17-8-11-4-6-12(7-5-11)14(19)20/h10-12,17H,4-9H2,1-3H3,(H,19,20)
InChIKeyWGVWCXVBLYPZEB-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.42
Rot. Bonds5

About 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79529638) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79529638
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(C)c1nc(CNCC2CCC(C(=O)O)CC2)cs1
InChIInChI=1S/C16H26N2O2S/c1-16(2,3)15-18-13(10-21-15)9-17-8-11-4-6-12(7-5-11)14(19)20/h10-12,17H,4-9H2,1-3H3,(H,19,20)
InChIKeyWGVWCXVBLYPZEB-UHFFFAOYSA-N
XLogP3.42
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(oxan-3-yl)methanamine
CID 115592245
4-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 79525743
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-methylacetamide
CID 47285247
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-1-piperidin-1-ylethanone
CID 115586605
1-cyclopropyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]methanamine
CID 115589650
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]benzoic acid
CID 120509449
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine
CID 115614174
2-(2-tert-butyl-1,3-thiazol-4-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119546983
2-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-N-ethylacetamide
CID 115586443
4-[[(5-bromothiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79531721
[(3R,4R)-4-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]-cyclopropylmethanone
CID 97027015
3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 110922256

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 79529638) is 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is CC(C)(C)c1nc(CNCC2CCC(C(=O)O)CC2)cs1.
What is the InChIKey of 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is WGVWCXVBLYPZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-16(2,3)15-18-13(10-21-15)9-17-8-11-4-6-12(7-5-11)14(19)20/h10-12,17H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 310.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79529638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).