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

C21H18F3N5S — CID 46880370

IUPAC(2S)-1-N-(5-cinnolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1ncc(-c2ccc3nnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N5S/c22-21(23,24)16-4-1-13(2-5-16)9-17(25)11-26-20-27-12-19(30-20)15-3-6-18-14(10-15)7-8-28-29-18/h1-8,10,12,17H,9,11,25H2,(H,26,27)/t17-/m0/s1
InChIKeyXWGKGOGQMKSECF-KRWDZBQOSA-N
MW429.47 g/mol
LogP4.75
Rot. Bonds6

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

(2S)-1-N-(5-cinnolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 46880370) has the molecular formula C21H18F3N5S and a molecular weight of 429.47 g/mol. Its IUPAC name is (2S)-1-N-(5-cinnolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-(5-cinnolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID46880370
Molecular FormulaC21H18F3N5S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name(2S)-1-N-(5-cinnolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1ncc(-c2ccc3nnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N5S/c22-21(23,24)16-4-1-13(2-5-16)9-17(25)11-26-20-27-12-19(30-20)15-3-6-18-14(10-15)7-8-28-29-18/h1-8,10,12,17H,9,11,25H2,(H,26,27)/t17-/m0/s1
InChIKeyXWGKGOGQMKSECF-KRWDZBQOSA-N
XLogP4.75
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(5-cinnolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-(5-cinnolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 46880370) is (2S)-1-N-(5-cinnolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-(5-cinnolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-(5-cinnolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is N[C@H](CNc1ncc(-c2ccc3nnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-N-(5-cinnolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is XWGKGOGQMKSECF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H18F3N5S/c22-21(23,24)16-4-1-13(2-5-16)9-17(25)11-26-20-27-12-19(30-20)15-3-6-18-14(10-15)7-8-28-29-18/h1-8,10,12,17H,9,11,25H2,(H,26,27)/t17-/m0/s1.
What are the key properties of (2S)-1-N-(5-cinnolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-(5-cinnolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 429.47 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(5-cinnolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 46880370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).