[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone

C23H20F3N5O2S — CID 169167537

About [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone

[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone (PubChem CID 169167537) has the molecular formula C23H20F3N5O2S and a molecular weight of 487.51 g/mol. Its IUPAC name is [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone
• PubChem CID: 169167537
• Molecular Formula: C23H20F3N5O2S
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.13
• IUPAC Name: [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone
• SMILES: O=C(c1oc(CCC2CC2)nc1C(F)(F)F)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1
• InChI: InChI=1S/C23H20F3N5O2S/c24-23(25,26)20-19(33-16(30-20)8-7-12-5-6-12)22(32)31-10-9-14-17(28-11-27-14)18(31)21-29-13-3-1-2-4-15(13)34-21/h1-4,11-12,18H,5-10H2,(H,27,28)/t18-/m0/s1
• InChIKey: OCTGTJFNGRGQEU-SFHVURJKSA-N
• XLogP: 5.16
• TPSA: 87.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone?

The IUPAC name of [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone (CID 169167537) is [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone.

What is the SMILES notation for [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone?

The canonical SMILES for [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone is O=C(c1oc(CCC2CC2)nc1C(F)(F)F)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1.

What is the InChIKey of [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone?

The InChIKey is OCTGTJFNGRGQEU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20F3N5O2S/c24-23(25,26)20-19(33-16(30-20)8-7-12-5-6-12)22(32)31-10-9-14-17(28-11-27-14)18(31)21-29-13-3-1-2-4-15(13)34-21/h1-4,11-12,18H,5-10H2,(H,27,28)/t18-/m0/s1.

What are the key properties of [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone?

[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone has a molecular weight of 487.51 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone is sourced from PubChem (CID 169167537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).