N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carbaldehyde

C20H21F3N6O2S2 — CID 163270999

IUPACN-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carbaldehyde
SMILESCNCc1cc(NSC2CC2)ccn1.O=Cc1ncc(-c2cncc(OCC(F)(F)F)n2)s1
InChIInChI=1S/C10H6F3N3O2S.C10H15N3S/c11-10(12,13)5-18-8-3-14-1-6(16-8)7-2-15-9(4-17)19-7;1-11-7-9-6-8(4-5-12-9)13-14-10-2-3-10/h1-4H,5H2;4-6,10-11H,2-3,7H2,1H3,(H,12,13)
InChIKeyXXHZASZRTYLGIE-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.38
Rot. Bonds9

About N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carbaldehyde

N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carbaldehyde (PubChem CID 163270999) has the molecular formula C20H21F3N6O2S2 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carbaldehyde.

Molecular Properties

Compound NameN-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carbaldehyde
PubChem CID163270999
Molecular FormulaC20H21F3N6O2S2
Molecular Weight498.56 g/mol
Exact Mass498.11
IUPAC NameN-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carbaldehyde
SMILESCNCc1cc(NSC2CC2)ccn1.O=Cc1ncc(-c2cncc(OCC(F)(F)F)n2)s1
InChIInChI=1S/C10H6F3N3O2S.C10H15N3S/c11-10(12,13)5-18-8-3-14-1-6(16-8)7-2-15-9(4-17)19-7;1-11-7-9-6-8(4-5-12-9)13-14-10-2-3-10/h1-4H,5H2;4-6,10-11H,2-3,7H2,1H3,(H,12,13)
InChIKeyXXHZASZRTYLGIE-UHFFFAOYSA-N
XLogP4.38
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carbaldehyde?
The IUPAC name of N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carbaldehyde (CID 163270999) is N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carbaldehyde.
What is the SMILES notation for N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carbaldehyde?
The canonical SMILES for N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carbaldehyde is CNCc1cc(NSC2CC2)ccn1.O=Cc1ncc(-c2cncc(OCC(F)(F)F)n2)s1.
What is the InChIKey of N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carbaldehyde?
The InChIKey is XXHZASZRTYLGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O2S.C10H15N3S/c11-10(12,13)5-18-8-3-14-1-6(16-8)7-2-15-9(4-17)19-7;1-11-7-9-6-8(4-5-12-9)13-14-10-2-3-10/h1-4H,5H2;4-6,10-11H,2-3,7H2,1H3,(H,12,13).
What are the key properties of N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carbaldehyde?
N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carbaldehyde has a molecular weight of 498.56 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfanyl-2-(methylaminomethyl)pyridin-4-amine;5-[6-(2,2,2-trifluoroethoxy)pyrazin-2-yl]-1,3-thiazole-2-carbaldehyde is sourced from PubChem (CID 163270999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).