4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

C23H24F2N4O2S — CID 45163537

IUPAC4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCc1nc(CN2CC(OCc3ccncc3)CN(Cc3ccc(F)cc3F)CC2=O)cs1
InChIInChI=1S/C23H24F2N4O2S/c1-16-27-20(15-32-16)10-29-12-21(31-14-17-4-6-26-7-5-17)11-28(13-23(29)30)9-18-2-3-19(24)8-22(18)25/h2-8,15,21H,9-14H2,1H3
InChIKeyAJTHAIDSKSJDKZ-UHFFFAOYSA-N
MW458.53 g/mol
LogP3.55
Rot. Bonds7

About 4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (PubChem CID 45163537) has the molecular formula C23H24F2N4O2S and a molecular weight of 458.53 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
PubChem CID45163537
Molecular FormulaC23H24F2N4O2S
Molecular Weight458.53 g/mol
Exact Mass458.16
IUPAC Name4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
SMILESCc1nc(CN2CC(OCc3ccncc3)CN(Cc3ccc(F)cc3F)CC2=O)cs1
InChIInChI=1S/C23H24F2N4O2S/c1-16-27-20(15-32-16)10-29-12-21(31-14-17-4-6-26-7-5-17)11-28(13-23(29)30)9-18-2-3-19(24)8-22(18)25/h2-8,15,21H,9-14H2,1H3
InChIKeyAJTHAIDSKSJDKZ-UHFFFAOYSA-N
XLogP3.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The IUPAC name of 4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one (CID 45163537) is 4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The canonical SMILES for 4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is Cc1nc(CN2CC(OCc3ccncc3)CN(Cc3ccc(F)cc3F)CC2=O)cs1.
What is the InChIKey of 4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
The InChIKey is AJTHAIDSKSJDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O2S/c1-16-27-20(15-32-16)10-29-12-21(31-14-17-4-6-26-7-5-17)11-28(13-23(29)30)9-18-2-3-19(24)8-22(18)25/h2-8,15,21H,9-14H2,1H3.
What are the key properties of 4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one?
4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one has a molecular weight of 458.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one is sourced from PubChem (CID 45163537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).