1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one

C22H25N5O3S — CID 45161020

IUPAC1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one
SMILESCn1cc(CN2CC(OCc3cccnc3)CN(C(=O)Cc3ccsc3)CC2=O)cn1
InChIInChI=1S/C22H25N5O3S/c1-25-10-19(9-24-25)11-26-12-20(30-15-18-3-2-5-23-8-18)13-27(14-22(26)29)21(28)7-17-4-6-31-16-17/h2-6,8-10,16,20H,7,11-15H2,1H3
InChIKeyNYPLTSOZDMNCPK-UHFFFAOYSA-N
MW439.54 g/mol
LogP1.88
Rot. Bonds7

About 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one

1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one (PubChem CID 45161020) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one
PubChem CID45161020
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one
SMILESCn1cc(CN2CC(OCc3cccnc3)CN(C(=O)Cc3ccsc3)CC2=O)cn1
InChIInChI=1S/C22H25N5O3S/c1-25-10-19(9-24-25)11-26-12-20(30-15-18-3-2-5-23-8-18)13-27(14-22(26)29)21(28)7-17-4-6-31-16-17/h2-6,8-10,16,20H,7,11-15H2,1H3
InChIKeyNYPLTSOZDMNCPK-UHFFFAOYSA-N
XLogP1.88
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one?
The IUPAC name of 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one (CID 45161020) is 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one is Cn1cc(CN2CC(OCc3cccnc3)CN(C(=O)Cc3ccsc3)CC2=O)cn1.
What is the InChIKey of 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one?
The InChIKey is NYPLTSOZDMNCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-25-10-19(9-24-25)11-26-12-20(30-15-18-3-2-5-23-8-18)13-27(14-22(26)29)21(28)7-17-4-6-31-16-17/h2-6,8-10,16,20H,7,11-15H2,1H3.
What are the key properties of 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one?
1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one has a molecular weight of 439.54 g/mol, XLogP of 1.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-(2-thiophen-3-ylacetyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45161020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).