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

C21H19ClF3N5OS2 — CID 23653780

IUPAC(2S)-3-(3-chlorophenyl)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-2-yl]propane-1,2-diamine
SMILESN[C@H](CNc1nc(COCC(F)(F)F)c(-c2nc3ccncc3s2)s1)Cc1cccc(Cl)c1
InChIInChI=1S/C21H19ClF3N5OS2/c22-13-3-1-2-12(6-13)7-14(26)8-28-20-30-16(10-31-11-21(23,24)25)18(33-20)19-29-15-4-5-27-9-17(15)32-19/h1-6,9,14H,7-8,10-11,26H2,(H,28,30)/t14-/m0/s1
InChIKeyOLXOCLWPQPPADC-AWEZNQCLSA-N
MW514.00 g/mol
LogP5.53
Rot. Bonds9

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

(2S)-3-(3-chlorophenyl)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-2-yl]propane-1,2-diamine (PubChem CID 23653780) has the molecular formula C21H19ClF3N5OS2 and a molecular weight of 514.00 g/mol. Its IUPAC name is (2S)-3-(3-chlorophenyl)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-(3-chlorophenyl)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-2-yl]propane-1,2-diamine
PubChem CID23653780
Molecular FormulaC21H19ClF3N5OS2
Molecular Weight514.00 g/mol
Exact Mass513.07
IUPAC Name(2S)-3-(3-chlorophenyl)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-2-yl]propane-1,2-diamine
SMILESN[C@H](CNc1nc(COCC(F)(F)F)c(-c2nc3ccncc3s2)s1)Cc1cccc(Cl)c1
InChIInChI=1S/C21H19ClF3N5OS2/c22-13-3-1-2-12(6-13)7-14(26)8-28-20-30-16(10-31-11-21(23,24)25)18(33-20)19-29-15-4-5-27-9-17(15)32-19/h1-6,9,14H,7-8,10-11,26H2,(H,28,30)/t14-/m0/s1
InChIKeyOLXOCLWPQPPADC-AWEZNQCLSA-N
XLogP5.53
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.00
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-(3-chlorophenyl)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-2-yl]propane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-chlorophenyl)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The IUPAC name of (2S)-3-(3-chlorophenyl)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-2-yl]propane-1,2-diamine (CID 23653780) is (2S)-3-(3-chlorophenyl)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-2-yl]propane-1,2-diamine.
What is the SMILES notation for (2S)-3-(3-chlorophenyl)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The canonical SMILES for (2S)-3-(3-chlorophenyl)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-2-yl]propane-1,2-diamine is N[C@H](CNc1nc(COCC(F)(F)F)c(-c2nc3ccncc3s2)s1)Cc1cccc(Cl)c1.
What is the InChIKey of (2S)-3-(3-chlorophenyl)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-2-yl]propane-1,2-diamine?
The InChIKey is OLXOCLWPQPPADC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19ClF3N5OS2/c22-13-3-1-2-12(6-13)7-14(26)8-28-20-30-16(10-31-11-21(23,24)25)18(33-20)19-29-15-4-5-27-9-17(15)32-19/h1-6,9,14H,7-8,10-11,26H2,(H,28,30)/t14-/m0/s1.
What are the key properties of (2S)-3-(3-chlorophenyl)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-2-yl]propane-1,2-diamine?
(2S)-3-(3-chlorophenyl)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-2-yl]propane-1,2-diamine has a molecular weight of 514.00 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-chlorophenyl)-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-4-(2,2,2-trifluoroethoxymethyl)-1,3-thiazol-2-yl]propane-1,2-diamine is sourced from PubChem (CID 23653780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).