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

C23H16F2N6O2S — CID 169167464

IUPAC[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-pyridin-2-yl-1,3-oxazol-5-yl]methanone
SMILESO=C(c1oc(-c2ccccn2)nc1C(F)F)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C23H16F2N6O2S/c24-20(25)17-19(33-21(30-17)14-6-3-4-9-26-14)23(32)31-10-8-13-16(28-11-27-13)18(31)22-29-12-5-1-2-7-15(12)34-22/h1-7,9,11,18,20H,8,10H2,(H,27,28)/t18-/m0/s1
InChIKeyISLCOMSZTOKBLF-SFHVURJKSA-N
MW478.48 g/mol
LogP4.79
Rot. Bonds4

About [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-pyridin-2-yl-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-pyridin-2-yl-1,3-oxazol-5-yl]methanone (PubChem CID 169167464) has the molecular formula C23H16F2N6O2S and a molecular weight of 478.48 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-pyridin-2-yl-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-pyridin-2-yl-1,3-oxazol-5-yl]methanone
PubChem CID169167464
Molecular FormulaC23H16F2N6O2S
Molecular Weight478.48 g/mol
Exact Mass478.10
IUPAC Name[(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-pyridin-2-yl-1,3-oxazol-5-yl]methanone
SMILESO=C(c1oc(-c2ccccn2)nc1C(F)F)N1CCc2[nH]cnc2[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C23H16F2N6O2S/c24-20(25)17-19(33-21(30-17)14-6-3-4-9-26-14)23(32)31-10-8-13-16(28-11-27-13)18(31)22-29-12-5-1-2-7-15(12)34-22/h1-7,9,11,18,20H,8,10H2,(H,27,28)/t18-/m0/s1
InChIKeyISLCOMSZTOKBLF-SFHVURJKSA-N
XLogP4.79
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-pyridin-2-yl-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-pyridin-2-yl-1,3-oxazol-5-yl]methanone (CID 169167464) is [(4S)-4-(1,3-benzothiazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[4-(difluoromethyl)-2-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-yl-1,3-oxazol-5-yl]methanone is O=C(c1oc(-c2ccccn2)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-pyridin-2-yl-1,3-oxazol-5-yl]methanone?
The InChIKey is ISLCOMSZTOKBLF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H16F2N6O2S/c24-20(25)17-19(33-21(30-17)14-6-3-4-9-26-14)23(32)31-10-8-13-16(28-11-27-13)18(31)22-29-12-5-1-2-7-15(12)34-22/h1-7,9,11,18,20H,8,10H2,(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]-[4-(difluoromethyl)-2-pyridin-2-yl-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-pyridin-2-yl-1,3-oxazol-5-yl]methanone has a molecular weight of 478.48 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 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-pyridin-2-yl-1,3-oxazol-5-yl]methanone is sourced from PubChem (CID 169167464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).