(2S)-1-N-[4-ethyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

C21H20F3N5S2 — CID 23653783

IUPAC(2S)-1-N-[4-ethyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1nc2ccncc2s1
InChIInChI=1S/C21H20F3N5S2/c1-2-15-18(19-28-16-7-8-26-11-17(16)30-19)31-20(29-15)27-10-14(25)9-12-3-5-13(6-4-12)21(22,23)24/h3-8,11,14H,2,9-10,25H2,1H3,(H,27,29)/t14-/m0/s1
InChIKeyHRQNGLNBERWLHA-AWEZNQCLSA-N
MW463.55 g/mol
LogP5.38
Rot. Bonds7

About (2S)-1-N-[4-ethyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

(2S)-1-N-[4-ethyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 23653783) has the molecular formula C21H20F3N5S2 and a molecular weight of 463.55 g/mol. Its IUPAC name is (2S)-1-N-[4-ethyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[4-ethyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID23653783
Molecular FormulaC21H20F3N5S2
Molecular Weight463.55 g/mol
Exact Mass463.11
IUPAC Name(2S)-1-N-[4-ethyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1nc2ccncc2s1
InChIInChI=1S/C21H20F3N5S2/c1-2-15-18(19-28-16-7-8-26-11-17(16)30-19)31-20(29-15)27-10-14(25)9-12-3-5-13(6-4-12)21(22,23)24/h3-8,11,14H,2,9-10,25H2,1H3,(H,27,29)/t14-/m0/s1
InChIKeyHRQNGLNBERWLHA-AWEZNQCLSA-N
XLogP5.38
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-1-N-[4-ethyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-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-[4-ethyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[4-ethyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 23653783) is (2S)-1-N-[4-ethyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[4-ethyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[4-ethyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is CCc1nc(NC[C@@H](N)Cc2ccc(C(F)(F)F)cc2)sc1-c1nc2ccncc2s1.
What is the InChIKey of (2S)-1-N-[4-ethyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is HRQNGLNBERWLHA-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20F3N5S2/c1-2-15-18(19-28-16-7-8-26-11-17(16)30-19)31-20(29-15)27-10-14(25)9-12-3-5-13(6-4-12)21(22,23)24/h3-8,11,14H,2,9-10,25H2,1H3,(H,27,29)/t14-/m0/s1.
What are the key properties of (2S)-1-N-[4-ethyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-[4-ethyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 463.55 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[4-ethyl-5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 23653783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).