(2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

C20H17F3N6S — CID 11697668

IUPAC(2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1nnc(-c2ccc3cnccc3n2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N6S/c21-20(22,23)14-4-1-12(2-5-14)9-15(24)11-26-19-29-28-18(30-19)17-6-3-13-10-25-8-7-16(13)27-17/h1-8,10,15H,9,11,24H2,(H,26,29)/t15-/m0/s1
InChIKeyRMCFQIRRFOEPMC-HNNXBMFYSA-N
MW430.46 g/mol
LogP4.15
Rot. Bonds6

About (2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

(2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 11697668) has the molecular formula C20H17F3N6S and a molecular weight of 430.46 g/mol. Its IUPAC name is (2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID11697668
Molecular FormulaC20H17F3N6S
Molecular Weight430.46 g/mol
Exact Mass430.12
IUPAC Name(2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1nnc(-c2ccc3cnccc3n2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N6S/c21-20(22,23)14-4-1-12(2-5-14)9-15(24)11-26-19-29-28-18(30-19)17-6-3-13-10-25-8-7-16(13)27-17/h1-8,10,15H,9,11,24H2,(H,26,29)/t15-/m0/s1
InChIKeyRMCFQIRRFOEPMC-HNNXBMFYSA-N
XLogP4.15
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 11697668) is (2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is N[C@H](CNc1nnc(-c2ccc3cnccc3n2)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is RMCFQIRRFOEPMC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17F3N6S/c21-20(22,23)14-4-1-12(2-5-14)9-15(24)11-26-19-29-28-18(30-19)17-6-3-13-10-25-8-7-16(13)27-17/h1-8,10,15H,9,11,24H2,(H,26,29)/t15-/m0/s1.
What are the key properties of (2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 430.46 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 11697668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).