(Z)-2-(2-aminopropylsulfanyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]but-2-enamide

C13H15ClF3N3OS — CID 162610260

IUPAC(Z)-2-(2-aminopropylsulfanyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]but-2-enamide
SMILESC/C=C(\SCC(C)N)C(=O)Nc1cc(C(F)(F)F)c(Cl)cn1
InChIInChI=1S/C13H15ClF3N3OS/c1-3-10(22-6-7(2)18)12(21)20-11-4-8(13(15,16)17)9(14)5-19-11/h3-5,7H,6,18H2,1-2H3,(H,19,20,21)/b10-3-
InChIKeyPLFYYJQDBLQQBP-KMKOMSMNSA-N
MW353.80 g/mol
LogP3.68
Rot. Bonds5

About (Z)-2-(2-aminopropylsulfanyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]but-2-enamide

(Z)-2-(2-aminopropylsulfanyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]but-2-enamide (PubChem CID 162610260) has the molecular formula C13H15ClF3N3OS and a molecular weight of 353.80 g/mol. Its IUPAC name is (Z)-2-(2-aminopropylsulfanyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-2-(2-aminopropylsulfanyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]but-2-enamide
PubChem CID162610260
Molecular FormulaC13H15ClF3N3OS
Molecular Weight353.80 g/mol
Exact Mass353.06
IUPAC Name(Z)-2-(2-aminopropylsulfanyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]but-2-enamide
SMILESC/C=C(\SCC(C)N)C(=O)Nc1cc(C(F)(F)F)c(Cl)cn1
InChIInChI=1S/C13H15ClF3N3OS/c1-3-10(22-6-7(2)18)12(21)20-11-4-8(13(15,16)17)9(14)5-19-11/h3-5,7H,6,18H2,1-2H3,(H,19,20,21)/b10-3-
InChIKeyPLFYYJQDBLQQBP-KMKOMSMNSA-N
XLogP3.68
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.80
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2-aminopropylsulfanyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]but-2-enamide?
The IUPAC name of (Z)-2-(2-aminopropylsulfanyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]but-2-enamide (CID 162610260) is (Z)-2-(2-aminopropylsulfanyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]but-2-enamide.
What is the SMILES notation for (Z)-2-(2-aminopropylsulfanyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]but-2-enamide?
The canonical SMILES for (Z)-2-(2-aminopropylsulfanyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]but-2-enamide is C/C=C(\SCC(C)N)C(=O)Nc1cc(C(F)(F)F)c(Cl)cn1.
What is the InChIKey of (Z)-2-(2-aminopropylsulfanyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]but-2-enamide?
The InChIKey is PLFYYJQDBLQQBP-KMKOMSMNSA-N. The full InChI is InChI=1S/C13H15ClF3N3OS/c1-3-10(22-6-7(2)18)12(21)20-11-4-8(13(15,16)17)9(14)5-19-11/h3-5,7H,6,18H2,1-2H3,(H,19,20,21)/b10-3-.
What are the key properties of (Z)-2-(2-aminopropylsulfanyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]but-2-enamide?
(Z)-2-(2-aminopropylsulfanyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]but-2-enamide has a molecular weight of 353.80 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2-aminopropylsulfanyl)-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]but-2-enamide is sourced from PubChem (CID 162610260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).