N-[3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]propyl]-2,2,2-trifluoro-N-methylacetamide

C16H17ClF3N3O2S — CID 126719608

IUPACN-[3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]propyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(CCCOc1ccc(-c2ncc(CNCl)s2)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C16H17ClF3N3O2S/c1-23(15(24)16(18,19)20)7-2-8-25-12-5-3-11(4-6-12)14-21-9-13(26-14)10-22-17/h3-6,9,22H,2,7-8,10H2,1H3
InChIKeyKIPZNRXQZNZYAO-UHFFFAOYSA-N
MW407.85 g/mol
LogP3.84
Rot. Bonds8

About N-[3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]propyl]-2,2,2-trifluoro-N-methylacetamide

N-[3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]propyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 126719608) has the molecular formula C16H17ClF3N3O2S and a molecular weight of 407.85 g/mol. Its IUPAC name is N-[3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]propyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]propyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID126719608
Molecular FormulaC16H17ClF3N3O2S
Molecular Weight407.85 g/mol
Exact Mass407.07
IUPAC NameN-[3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]propyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(CCCOc1ccc(-c2ncc(CNCl)s2)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C16H17ClF3N3O2S/c1-23(15(24)16(18,19)20)7-2-8-25-12-5-3-11(4-6-12)14-21-9-13(26-14)10-22-17/h3-6,9,22H,2,7-8,10H2,1H3
InChIKeyKIPZNRXQZNZYAO-UHFFFAOYSA-N
XLogP3.84
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 53.84
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]propyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]propyl]-2,2,2-trifluoro-N-methylacetamide (CID 126719608) is N-[3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]propyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]propyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]propyl]-2,2,2-trifluoro-N-methylacetamide is CN(CCCOc1ccc(-c2ncc(CNCl)s2)cc1)C(=O)C(F)(F)F.
What is the InChIKey of N-[3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]propyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is KIPZNRXQZNZYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O2S/c1-23(15(24)16(18,19)20)7-2-8-25-12-5-3-11(4-6-12)14-21-9-13(26-14)10-22-17/h3-6,9,22H,2,7-8,10H2,1H3.
What are the key properties of N-[3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]propyl]-2,2,2-trifluoro-N-methylacetamide?
N-[3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]propyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 407.85 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[5-[(chloroamino)methyl]-1,3-thiazol-2-yl]phenoxy]propyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 126719608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).