3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine

C16H19ClF3N3OS — CID 126719623

IUPAC3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCN(CCCOc1ccc(-c2ncc(CNCl)s2)cc1)CC(F)(F)F
InChIInChI=1S/C16H19ClF3N3OS/c1-23(11-16(18,19)20)7-2-8-24-13-5-3-12(4-6-13)15-21-9-14(25-15)10-22-17/h3-6,9,22H,2,7-8,10-11H2,1H3
InChIKeyNMKVLZHOZQPJLT-UHFFFAOYSA-N
MW393.86 g/mol
LogP4.32
Rot. Bonds9

About 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine

3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 126719623) has the molecular formula C16H19ClF3N3OS and a molecular weight of 393.86 g/mol. Its IUPAC name is 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID126719623
Molecular FormulaC16H19ClF3N3OS
Molecular Weight393.86 g/mol
Exact Mass393.09
IUPAC Name3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCN(CCCOc1ccc(-c2ncc(CNCl)s2)cc1)CC(F)(F)F
InChIInChI=1S/C16H19ClF3N3OS/c1-23(11-16(18,19)20)7-2-8-24-13-5-3-12(4-6-13)15-21-9-14(25-15)10-22-17/h3-6,9,22H,2,7-8,10-11H2,1H3
InChIKeyNMKVLZHOZQPJLT-UHFFFAOYSA-N
XLogP4.32
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 126719623) is 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine is CN(CCCOc1ccc(-c2ncc(CNCl)s2)cc1)CC(F)(F)F.
What is the InChIKey of 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is NMKVLZHOZQPJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3OS/c1-23(11-16(18,19)20)7-2-8-24-13-5-3-12(4-6-13)15-21-9-14(25-15)10-22-17/h3-6,9,22H,2,7-8,10-11H2,1H3.
What are the key properties of 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 393.86 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 126719623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).