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

C21H20FN5O2S — CID 169163303

IUPAC(2-tert-butyl-1,3-thiazol-5-yl)-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
SMILESCC(C)(C)c1ncc(C(=O)N2CCc3[nH]cnc3[C@H]2c2nc3cc(F)ccc3o2)s1
InChIInChI=1S/C21H20FN5O2S/c1-21(2,3)20-23-9-15(30-20)19(28)27-7-6-12-16(25-10-24-12)17(27)18-26-13-8-11(22)4-5-14(13)29-18/h4-5,8-10,17H,6-7H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyBFAQGKWNVPLJCJ-KRWDZBQOSA-N
MW425.49 g/mol
LogP4.23
Rot. Bonds2

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

(2-tert-butyl-1,3-thiazol-5-yl)-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone (PubChem CID 169163303) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is (2-tert-butyl-1,3-thiazol-5-yl)-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone.

Molecular Properties

Compound Name(2-tert-butyl-1,3-thiazol-5-yl)-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
PubChem CID169163303
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC Name(2-tert-butyl-1,3-thiazol-5-yl)-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone
SMILESCC(C)(C)c1ncc(C(=O)N2CCc3[nH]cnc3[C@H]2c2nc3cc(F)ccc3o2)s1
InChIInChI=1S/C21H20FN5O2S/c1-21(2,3)20-23-9-15(30-20)19(28)27-7-6-12-16(25-10-24-12)17(27)18-26-13-8-11(22)4-5-14(13)29-18/h4-5,8-10,17H,6-7H2,1-3H3,(H,24,25)/t17-/m0/s1
InChIKeyBFAQGKWNVPLJCJ-KRWDZBQOSA-N
XLogP4.23
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-1,3-thiazol-5-yl)-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The IUPAC name of (2-tert-butyl-1,3-thiazol-5-yl)-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone (CID 169163303) is (2-tert-butyl-1,3-thiazol-5-yl)-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone.
What is the SMILES notation for (2-tert-butyl-1,3-thiazol-5-yl)-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The canonical SMILES for (2-tert-butyl-1,3-thiazol-5-yl)-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone is CC(C)(C)c1ncc(C(=O)N2CCc3[nH]cnc3[C@H]2c2nc3cc(F)ccc3o2)s1.
What is the InChIKey of (2-tert-butyl-1,3-thiazol-5-yl)-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
The InChIKey is BFAQGKWNVPLJCJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-21(2,3)20-23-9-15(30-20)19(28)27-7-6-12-16(25-10-24-12)17(27)18-26-13-8-11(22)4-5-14(13)29-18/h4-5,8-10,17H,6-7H2,1-3H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (2-tert-butyl-1,3-thiazol-5-yl)-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone?
(2-tert-butyl-1,3-thiazol-5-yl)-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone has a molecular weight of 425.49 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-1,3-thiazol-5-yl)-[(4S)-4-(5-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methanone is sourced from PubChem (CID 169163303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).