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

C21H17F2N5O3S — CID 169167473

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

[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(1-hydroxycyclopropyl)-1,3-oxazol-5-yl]methanone (PubChem CID 169167473) has the molecular formula C21H17F2N5O3S and a molecular weight of 457.46 g/mol. Its IUPAC name is [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(1-hydroxycyclopropyl)-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]-[4-(difluoromethyl)-2-(1-hydroxycyclopropyl)-1,3-oxazol-5-yl]methanone
• PubChem CID: 169167473
• Molecular Formula: C21H17F2N5O3S
• Molecular Weight: 457.46 g/mol
• Exact Mass: 457.10
• IUPAC Name: [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(1-hydroxycyclopropyl)-1,3-oxazol-5-yl]methanone
• SMILES: O=C(c1oc(C2(O)CC2)nc1C(F)F)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1
• InChI: InChI=1S/C21H17F2N5O3S/c22-17(23)14-16(31-20(27-14)21(30)6-7-21)19(29)28-8-5-11-13(25-9-24-11)15(28)18-26-10-3-1-2-4-12(10)32-18/h1-4,9,15,17,30H,5-8H2,(H,24,25)/t15-/m0/s1
• InChIKey: QSQJGPNIUIMGQC-HNNXBMFYSA-N
• XLogP: 3.71
• TPSA: 108.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-[4-(difluoromethyl)-2-(1-hydroxycyclopropyl)-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]-[4-(difluoromethyl)-2-(1-hydroxycyclopropyl)-1,3-oxazol-5-yl]methanone (CID 169167473) is [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(1-hydroxycyclopropyl)-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]-[4-(difluoromethyl)-2-(1-hydroxycyclopropyl)-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]-[4-(difluoromethyl)-2-(1-hydroxycyclopropyl)-1,3-oxazol-5-yl]methanone is O=C(c1oc(C2(O)CC2)nc1C(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]-[4-(difluoromethyl)-2-(1-hydroxycyclopropyl)-1,3-oxazol-5-yl]methanone?

The InChIKey is QSQJGPNIUIMGQC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H17F2N5O3S/c22-17(23)14-16(31-20(27-14)21(30)6-7-21)19(29)28-8-5-11-13(25-9-24-11)15(28)18-26-10-3-1-2-4-12(10)32-18/h1-4,9,15,17,30H,5-8H2,(H,24,25)/t15-/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]-[4-(difluoromethyl)-2-(1-hydroxycyclopropyl)-1,3-oxazol-5-yl]methanone?

[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-(1-hydroxycyclopropyl)-1,3-oxazol-5-yl]methanone has a molecular weight of 457.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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]-[4-(difluoromethyl)-2-(1-hydroxycyclopropyl)-1,3-oxazol-5-yl]methanone is sourced from PubChem (CID 169167473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).