4-[[(4-ethylcycloheptyl)amino]methyl]-3H-1,3-thiazol-2-one

C13H22N2OS — CID 114181296

IUPAC4-[[(4-ethylcycloheptyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCC1CCCC(NCc2csc(=O)[nH]2)CC1
InChIInChI=1S/C13H22N2OS/c1-2-10-4-3-5-11(7-6-10)14-8-12-9-17-13(16)15-12/h9-11,14H,2-8H2,1H3,(H,15,16)
InChIKeyOJQILXGPDULSCM-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.88
Rot. Bonds4

About 4-[[(4-ethylcycloheptyl)amino]methyl]-3H-1,3-thiazol-2-one

4-[[(4-ethylcycloheptyl)amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 114181296) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 4-[[(4-ethylcycloheptyl)amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(4-ethylcycloheptyl)amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID114181296
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name4-[[(4-ethylcycloheptyl)amino]methyl]-3H-1,3-thiazol-2-one
SMILESCCC1CCCC(NCc2csc(=O)[nH]2)CC1
InChIInChI=1S/C13H22N2OS/c1-2-10-4-3-5-11(7-6-10)14-8-12-9-17-13(16)15-12/h9-11,14H,2-8H2,1H3,(H,15,16)
InChIKeyOJQILXGPDULSCM-UHFFFAOYSA-N
XLogP2.88
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[3-(2-methylpropyl)cyclohexyl]amino]methyl]-3H-1,3-thiazol-2-one
CID 106380119
4-[[2-(cyclopropylamino)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106381713
4-ethyl-N-[(2-methyl-1H-imidazol-5-yl)methyl]cyclohexan-1-amine
CID 62742743
4-ethyl-N-(1,3-thiazol-4-ylmethyl)cycloheptan-1-amine
CID 65088346
4-[[(4-tert-butylcyclohexyl)methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106379627
4-[[(2-propan-2-yloxan-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106380329
N-[(4-bromophenyl)methyl]-4-ethylcycloheptan-1-amine
CID 65082609
4-[[3-(ethylamino)-9-azabicyclo[3.3.1]nonan-9-yl]methyl]-3H-1,3-thiazol-2-one
CID 106383534
N-cyclopentyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]acetamide
CID 106380797
1-cyclohexyl-3-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]thiourea
CID 106380576
methyl 5-[[(4-ethylcyclohexyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415880
4-[(cyclopropylamino)methyl]-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1H-pyrazole-5-sulfonamide
CID 106383916

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-ethylcycloheptyl)amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(4-ethylcycloheptyl)amino]methyl]-3H-1,3-thiazol-2-one (CID 114181296) is 4-[[(4-ethylcycloheptyl)amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(4-ethylcycloheptyl)amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(4-ethylcycloheptyl)amino]methyl]-3H-1,3-thiazol-2-one is CCC1CCCC(NCc2csc(=O)[nH]2)CC1.
What is the InChIKey of 4-[[(4-ethylcycloheptyl)amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is OJQILXGPDULSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-2-10-4-3-5-11(7-6-10)14-8-12-9-17-13(16)15-12/h9-11,14H,2-8H2,1H3,(H,15,16).
What are the key properties of 4-[[(4-ethylcycloheptyl)amino]methyl]-3H-1,3-thiazol-2-one?
4-[[(4-ethylcycloheptyl)amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 254.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-ethylcycloheptyl)amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 114181296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).