[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone

C21H16FN7O2S — CID 169163025

IUPAC[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
SMILESCn1cc(-c2ncc(C(=O)N3CCc4[nH]cnc4[C@H]3c3nc4cc(F)ccc4o3)s2)cn1
InChIInChI=1S/C21H16FN7O2S/c1-28-9-11(7-26-28)20-23-8-16(32-20)21(30)29-5-4-13-17(25-10-24-13)18(29)19-27-14-6-12(22)2-3-15(14)31-19/h2-3,6-10,18H,4-5H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyIDYCRQZJSBPNQV-SFHVURJKSA-N
MW449.47 g/mol
LogP3.33
Rot. Bonds3

About [(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone

[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone (PubChem CID 169163025) has the molecular formula C21H16FN7O2S and a molecular weight of 449.47 g/mol. Its IUPAC name is [(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
PubChem CID169163025
Molecular FormulaC21H16FN7O2S
Molecular Weight449.47 g/mol
Exact Mass449.11
IUPAC Name[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
SMILESCn1cc(-c2ncc(C(=O)N3CCc4[nH]cnc4[C@H]3c3nc4cc(F)ccc4o3)s2)cn1
InChIInChI=1S/C21H16FN7O2S/c1-28-9-11(7-26-28)20-23-8-16(32-20)21(30)29-5-4-13-17(25-10-24-13)18(29)19-27-14-6-12(22)2-3-15(14)31-19/h2-3,6-10,18H,4-5H2,1H3,(H,24,25)/t18-/m0/s1
InChIKeyIDYCRQZJSBPNQV-SFHVURJKSA-N
XLogP3.33
TPSA105.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone (CID 169163025) is [(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone is Cn1cc(-c2ncc(C(=O)N3CCc4[nH]cnc4[C@H]3c3nc4cc(F)ccc4o3)s2)cn1.
What is the InChIKey of [(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone?
The InChIKey is IDYCRQZJSBPNQV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H16FN7O2S/c1-28-9-11(7-26-28)20-23-8-16(32-20)21(30)29-5-4-13-17(25-10-24-13)18(29)19-27-14-6-12(22)2-3-15(14)31-19/h2-3,6-10,18H,4-5H2,1H3,(H,24,25)/t18-/m0/s1.
What are the key properties of [(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone?
[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone has a molecular weight of 449.47 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 169163025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).