2-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(1,3-thiazolidin-3-yl)hexan-1-one

C15H20ClF3N4OS — CID 23014438

IUPAC2-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(1,3-thiazolidin-3-yl)hexan-1-one
SMILESNC(CCCCNc1ncc(C(F)(F)F)cc1Cl)C(=O)N1CCSC1
InChIInChI=1S/C15H20ClF3N4OS/c16-11-7-10(15(17,18)19)8-22-13(11)21-4-2-1-3-12(20)14(24)23-5-6-25-9-23/h7-8,12H,1-6,9,20H2,(H,21,22)
InChIKeyVPBRSPCGKVEXGC-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.20
Rot. Bonds7

About 2-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(1,3-thiazolidin-3-yl)hexan-1-one

2-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(1,3-thiazolidin-3-yl)hexan-1-one (PubChem CID 23014438) has the molecular formula C15H20ClF3N4OS and a molecular weight of 396.87 g/mol. Its IUPAC name is 2-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(1,3-thiazolidin-3-yl)hexan-1-one.

Molecular Properties

Compound Name2-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(1,3-thiazolidin-3-yl)hexan-1-one
PubChem CID23014438
Molecular FormulaC15H20ClF3N4OS
Molecular Weight396.87 g/mol
Exact Mass396.10
IUPAC Name2-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(1,3-thiazolidin-3-yl)hexan-1-one
SMILESNC(CCCCNc1ncc(C(F)(F)F)cc1Cl)C(=O)N1CCSC1
InChIInChI=1S/C15H20ClF3N4OS/c16-11-7-10(15(17,18)19)8-22-13(11)21-4-2-1-3-12(20)14(24)23-5-6-25-9-23/h7-8,12H,1-6,9,20H2,(H,21,22)
InChIKeyVPBRSPCGKVEXGC-UHFFFAOYSA-N
XLogP3.20
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(1,3-thiazolidin-3-yl)hexan-1-one?
The IUPAC name of 2-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(1,3-thiazolidin-3-yl)hexan-1-one (CID 23014438) is 2-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(1,3-thiazolidin-3-yl)hexan-1-one.
What is the SMILES notation for 2-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(1,3-thiazolidin-3-yl)hexan-1-one?
The canonical SMILES for 2-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(1,3-thiazolidin-3-yl)hexan-1-one is NC(CCCCNc1ncc(C(F)(F)F)cc1Cl)C(=O)N1CCSC1.
What is the InChIKey of 2-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(1,3-thiazolidin-3-yl)hexan-1-one?
The InChIKey is VPBRSPCGKVEXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N4OS/c16-11-7-10(15(17,18)19)8-22-13(11)21-4-2-1-3-12(20)14(24)23-5-6-25-9-23/h7-8,12H,1-6,9,20H2,(H,21,22).
What are the key properties of 2-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(1,3-thiazolidin-3-yl)hexan-1-one?
2-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(1,3-thiazolidin-3-yl)hexan-1-one has a molecular weight of 396.87 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-(1,3-thiazolidin-3-yl)hexan-1-one is sourced from PubChem (CID 23014438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).