4-[[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]methyl]-3H-1,3-thiazol-2-one

C15H24N2O3S — CID 106381087

IUPAC4-[[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC1CC=CCC1COCC(O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C15H24N2O3S/c1-11-4-2-3-5-12(11)8-20-9-14(18)7-16-6-13-10-21-15(19)17-13/h2-3,10-12,14,16,18H,4-9H2,1H3,(H,17,19)
InChIKeyOHRPWZDXYLVEJR-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.51
Rot. Bonds8

About 4-[[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]methyl]-3H-1,3-thiazol-2-one

4-[[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381087) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-[[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106381087
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name4-[[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]methyl]-3H-1,3-thiazol-2-one
SMILESCC1CC=CCC1COCC(O)CNCc1csc(=O)[nH]1
InChIInChI=1S/C15H24N2O3S/c1-11-4-2-3-5-12(11)8-20-9-14(18)7-16-6-13-10-21-15(19)17-13/h2-3,10-12,14,16,18H,4-9H2,1H3,(H,17,19)
InChIKeyOHRPWZDXYLVEJR-UHFFFAOYSA-N
XLogP1.51
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]methyl]-3H-1,3-thiazol-2-one (CID 106381087) is 4-[[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]methyl]-3H-1,3-thiazol-2-one is CC1CC=CCC1COCC(O)CNCc1csc(=O)[nH]1.
What is the InChIKey of 4-[[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is OHRPWZDXYLVEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-11-4-2-3-5-12(11)8-20-9-14(18)7-16-6-13-10-21-15(19)17-13/h2-3,10-12,14,16,18H,4-9H2,1H3,(H,17,19).
What are the key properties of 4-[[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]methyl]-3H-1,3-thiazol-2-one?
4-[[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 312.44 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-hydroxy-3-[(6-methylcyclohex-3-en-1-yl)methoxy]propyl]amino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).