4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]-3H-1,3-thiazol-2-one

C12H20N2O2S — CID 106379613

IUPAC4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCC2(CO)CCCCC2)cs1
InChIInChI=1S/C12H20N2O2S/c15-9-12(4-2-1-3-5-12)8-13-6-10-7-17-11(16)14-10/h7,13,15H,1-6,8-9H2,(H,14,16)
InChIKeyNDZVGHHVLVUPAD-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.47
Rot. Bonds5

About 4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]-3H-1,3-thiazol-2-one

4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106379613) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106379613
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCC2(CO)CCCCC2)cs1
InChIInChI=1S/C12H20N2O2S/c15-9-12(4-2-1-3-5-12)8-13-6-10-7-17-11(16)14-10/h7,13,15H,1-6,8-9H2,(H,14,16)
InChIKeyNDZVGHHVLVUPAD-UHFFFAOYSA-N
XLogP1.47
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[[(1R,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one
CID 99775368
3-[2-[[(1S,5R)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one
CID 99775369
3-[2-[[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one
CID 99775370
3-[2-[[(1S,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one
CID 99775371
3-[2-[[1-(Hydroxymethyl)-3,3,5-trimethylcyclohexyl]amino]ethyl]-4-methyl-1,3-thiazol-2-one
CID 102554946
4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380436
4-[[(1-hydroxycyclohexyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380707
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 115701380

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]-3H-1,3-thiazol-2-one (CID 106379613) is 4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNCC2(CO)CCCCC2)cs1.
What is the InChIKey of 4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is NDZVGHHVLVUPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c15-9-12(4-2-1-3-5-12)8-13-6-10-7-17-11(16)14-10/h7,13,15H,1-6,8-9H2,(H,14,16).
What are the key properties of 4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 256.37 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(hydroxymethyl)cyclohexyl]methylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106379613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).