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

C26H22F3N5S2 — CID 23653967

About (2S)-1-N-benzyl-1-N-[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-benzyl-1-N-[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 23653967) has the molecular formula C26H22F3N5S2 and a molecular weight of 525.63 g/mol. Its IUPAC name is (2S)-1-N-benzyl-1-N-[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-benzyl-1-N-[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: 23653967
• Molecular Formula: C26H22F3N5S2
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.13
• IUPAC Name: (2S)-1-N-benzyl-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
• SMILES: N[C@@H](Cc1ccc(C(F)(F)F)cc1)CN(Cc1ccccc1)c1ncc(-c2nc3ccncc3s2)s1
• InChI: InChI=1S/C26H22F3N5S2/c27-26(28,29)19-8-6-17(7-9-19)12-20(30)16-34(15-18-4-2-1-3-5-18)25-32-14-23(36-25)24-33-21-10-11-31-13-22(21)35-24/h1-11,13-14,20H,12,15-16,30H2/t20-/m0/s1
• InChIKey: VEFXXOKITMDKCR-FQEVSTJZSA-N
• XLogP: 6.41
• TPSA: 67.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-benzyl-1-N-[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-benzyl-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 23653967) is (2S)-1-N-benzyl-1-N-[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-benzyl-1-N-[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-benzyl-1-N-[5-([1,3]thiazolo[5,4-c]pyridin-2-yl)-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is N[C@@H](Cc1ccc(C(F)(F)F)cc1)CN(Cc1ccccc1)c1ncc(-c2nc3ccncc3s2)s1.

What is the InChIKey of (2S)-1-N-benzyl-1-N-[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 VEFXXOKITMDKCR-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22F3N5S2/c27-26(28,29)19-8-6-17(7-9-19)12-20(30)16-34(15-18-4-2-1-3-5-18)25-32-14-23(36-25)24-33-21-10-11-31-13-22(21)35-24/h1-11,13-14,20H,12,15-16,30H2/t20-/m0/s1.

What are the key properties of (2S)-1-N-benzyl-1-N-[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-benzyl-1-N-[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 525.63 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-N-benzyl-1-N-[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 23653967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).