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

C12H20N2O2S — CID 106380817

IUPAC4-[[(1-hydroxycycloheptyl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCC2(O)CCCCCC2)cs1
InChIInChI=1S/C12H20N2O2S/c15-11-14-10(8-17-11)7-13-9-12(16)5-3-1-2-4-6-12/h8,13,16H,1-7,9H2,(H,14,15)
InChIKeyMDTKMZBOUQXBPY-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.61
Rot. Bonds4

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

4-[[(1-hydroxycycloheptyl)methylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106380817) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-[[(1-hydroxycycloheptyl)methylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(1-hydroxycycloheptyl)methylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106380817
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name4-[[(1-hydroxycycloheptyl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCC2(O)CCCCCC2)cs1
InChIInChI=1S/C12H20N2O2S/c15-11-14-10(8-17-11)7-13-9-12(16)5-3-1-2-4-6-12/h8,13,16H,1-7,9H2,(H,14,15)
InChIKeyMDTKMZBOUQXBPY-UHFFFAOYSA-N
XLogP1.61
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-hydroxycycloheptyl)methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 64445069
4-[[(3-cyclopentyl-2-hydroxypropyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380665
4-[[(1-hydroxycyclohexyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380707
4-[[(2-hydroxycycloheptyl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380845
4-[[(1-hydroxycyclopentyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381004
N-[(1-hydroxycycloheptyl)methyl]-3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanamide
CID 111428641

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-hydroxycycloheptyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(1-hydroxycycloheptyl)methylamino]methyl]-3H-1,3-thiazol-2-one (CID 106380817) is 4-[[(1-hydroxycycloheptyl)methylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(1-hydroxycycloheptyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(1-hydroxycycloheptyl)methylamino]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNCC2(O)CCCCCC2)cs1.
What is the InChIKey of 4-[[(1-hydroxycycloheptyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is MDTKMZBOUQXBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c15-11-14-10(8-17-11)7-13-9-12(16)5-3-1-2-4-6-12/h8,13,16H,1-7,9H2,(H,14,15).
What are the key properties of 4-[[(1-hydroxycycloheptyl)methylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[(1-hydroxycycloheptyl)methylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 256.37 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-hydroxycycloheptyl)methylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106380817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).