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

C23H21F3N6O3S — CID 176763629

About [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone (PubChem CID 176763629) has the molecular formula C23H21F3N6O3S and a molecular weight of 518.52 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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone
• PubChem CID: 176763629
• Molecular Formula: C23H21F3N6O3S
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.13
• IUPAC Name: [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone
• SMILES: O=C(c1oc(CN2CCOCC2)nc1C(F)(F)F)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1
• InChI: InChI=1S/C23H21F3N6O3S/c24-23(25,26)20-19(35-16(30-20)11-31-7-9-34-10-8-31)22(33)32-6-5-14-17(28-12-27-14)18(32)21-29-13-3-1-2-4-15(13)36-21/h1-4,12,18H,5-11H2,(H,27,28)/t18-/m0/s1
• InChIKey: RMSAENOTGSZQKB-SFHVURJKSA-N
• XLogP: 3.65
• TPSA: 100.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone (CID 176763629) is [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone is O=C(c1oc(CN2CCOCC2)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-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone?

The InChIKey is RMSAENOTGSZQKB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21F3N6O3S/c24-23(25,26)20-19(35-16(30-20)11-31-7-9-34-10-8-31)22(33)32-6-5-14-17(28-12-27-14)18(32)21-29-13-3-1-2-4-15(13)36-21/h1-4,12,18H,5-11H2,(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-(morpholin-4-ylmethyl)-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-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone has a molecular weight of 518.52 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-(morpholin-4-ylmethyl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]methanone is sourced from PubChem (CID 176763629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).