N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide

C16H15ClF3N5OS — CID 155416866

IUPACN-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(/C(N)=N/CCSc2ncc(C(F)(F)F)cc2Cl)ccn1
InChIInChI=1S/C16H15ClF3N5OS/c1-9(26)25-13-6-10(2-3-22-13)14(21)23-4-5-27-15-12(17)7-11(8-24-15)16(18,19)20/h2-3,6-8H,4-5H2,1H3,(H2,21,23)(H,22,25,26)
InChIKeyLDEROKIWNCHHNT-UHFFFAOYSA-N
MW417.84 g/mol
LogP3.60
Rot. Bonds6

About N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide

N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide (PubChem CID 155416866) has the molecular formula C16H15ClF3N5OS and a molecular weight of 417.84 g/mol. Its IUPAC name is N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide
PubChem CID155416866
Molecular FormulaC16H15ClF3N5OS
Molecular Weight417.84 g/mol
Exact Mass417.06
IUPAC NameN-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(/C(N)=N/CCSc2ncc(C(F)(F)F)cc2Cl)ccn1
InChIInChI=1S/C16H15ClF3N5OS/c1-9(26)25-13-6-10(2-3-22-13)14(21)23-4-5-27-15-12(17)7-11(8-24-15)16(18,19)20/h2-3,6-8H,4-5H2,1H3,(H2,21,23)(H,22,25,26)
InChIKeyLDEROKIWNCHHNT-UHFFFAOYSA-N
XLogP3.60
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.84
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]-2-methylpropanamide
CID 155416902
N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoyl]-6-methyl-2-pyridinyl]acetamide
CID 157106749
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-4-carboxamide
CID 150906079
N-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide
CID 155416899
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride
CID 43810441
3-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyridine
CID 112776146
4-(2-amino-2-oxoethoxy)-3-chloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-5-methoxybenzamide
CID 24603721
N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-2-pyridinyl]propanamide
CID 158943598
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 24611053
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 2484296
methyl 3-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]-4-methylbenzoate
CID 4852412
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(propanoylamino)pyridine-4-carboxamide
CID 142503793

Frequently Asked Questions

What is the IUPAC name of N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide (CID 155416866) is N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(/C(N)=N/CCSc2ncc(C(F)(F)F)cc2Cl)ccn1.
What is the InChIKey of N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide?
The InChIKey is LDEROKIWNCHHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5OS/c1-9(26)25-13-6-10(2-3-22-13)14(21)23-4-5-27-15-12(17)7-11(8-24-15)16(18,19)20/h2-3,6-8H,4-5H2,1H3,(H2,21,23)(H,22,25,26).
What are the key properties of N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide?
N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide has a molecular weight of 417.84 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 155416866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).